Version2.1 2021-01-08T22:08:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)[C@H]3N[C@@H](NO3)CC(=O)Nc4ccc(cc4F)F C63818055 RHF 6-31G(d) (6D,7F) c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)[C@H]3N[C@@H](NO3)CC(=O)Nc4ccc(cc4F)F C01[X(C21H21F3N5O3)] 153 C1 522 O=C(Nc1ccc(cc1F)F)C[C@@H]1NO[C@H](N1)C(=O)NCCC1=c2cc(F)ccc2=[NH+]C1 O=C(Nc1ccc(cc1F)F)C[C@@H]1NO[C@H](N1)C(=O)NCCC1=c2cc(F)ccc2=[NH+]C1 Fc1ccc(NC(=O)C[C@@H]2NO[C@H](N2)C(=O)NCCC3=C4C=C(F)C=CC4=[NH+]C3)c(F)c1 InChIKey=FARSMGZDZMLOMV-RXVVDRJESA-O InChI=1S/C21H20F3N5O3/c22-12-1-3-16-14(7-12)11(10-26-16)5-6-25-20(31)21-28-18(29-32-21)9-19(30)27-17-4-2-13(23)8-15(17)24/h1-4,7-8,18,21,28-29H,5-6,9-10H2,(H,25,31)(H,27,30)/p+1/t18-,21-/m0/s1 InChI=1/C21H20F3N5O3/c22-12-1-3-16-14(7-12)11(10-26-16)5-6-25-20(31)21-28-18(29-32-21)9-19(30)27-17-4-2-13(23)8-15(17)24/h1-4,7-8,18,21,28-29H,5-6,9-10H2,(H,25,31)(H,27,30)/p+1/t18-,21-/m0/s1/fC21H21F3N5O3/h25-27H/q+1 c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)[C@H]3N[C@@H](NO3)CC(=O)Nc4ccc(cc4F)F C01[X(C21H21F3N5O3)] 153 C01 522 O=C(Nc1ccc(cc1F)F)C[C@@H]1NO[C@H](N1)C(=O)NCCC1=c2cc(F)ccc2=[NH+]C1 O=C(N[C]1[CH][CH][C]([CH][C]1F)F)C[C@@H]1NO[C@H](N1)[C]([NH]CCC1=[C]2[C]([NH]C1)[CH]=[CH][C](=C2)F)=O F[C]1[CH][CH][C](NC(=O)C[C@@H]2NO[C@H](N2)C(=O)NCCC3=C4C=C(F)C=C[C]4NC3)[C](F)[CH]1 InChIKey=CNDPBQGKWRYXRR-RXVVDRJESA-N InChI=1S/C21H21F3N5O3/c22-12-1-3-16-14(7-12)11(10-26-16)5-6-25-20(31)21-28-18(29-32-21)9-19(30)27-17-4-2-13(23)8-15(17)24/h1-4,7-8,18,21,26,28-29H,5-6,9-10H2,(H,25,31)(H,27,30)/t18-,21-/m0/s1 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 7 1 6 6 6 6 6 9 6 6 7 6 8 6 1 7 6 1 7 8 6 6 8 7 6 6 6 6 6 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 14.00307 12.00000 1.00783 14.00307 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6828.3960 50059.6384 54844.8940 1.00000 -0.00105 -0.00146 0.00105 0.99999 0.00336 0.00146 -0.00336 0.99999 1 0.01268 0.00173 0.00158 0.26430 0.03605 0.03291 10.72 14.03 17.39 32.66 37.71 60.71 73.02 83.47 120.01 140.63 147.46 155.96 205.00 222.62 254.19 276.94 290.43 307.59 342.53 361.11 380.23 417.63 443.45 455.48 477.89 539.51 540.31 557.42 574.15 614.88 620.79 680.84 682.09 717.02 727.66 746.03 761.06 784.20 808.50 808.58 811.67 859.26 874.52 879.41 887.83 950.47 955.94 982.77 993.46 1044.51 1053.69 1112.84 1126.53 1147.73 1163.69 1189.90 1201.40 1245.49 1248.84 1286.35 1295.97 1336.37 1358.46 1368.14 1387.95 1392.03 1410.19 1429.33 1444.85 1465.74 1505.63 1523.34 1539.78 1551.87 1576.33 1578.58 1605.59 1613.52 1626.28 1640.06 1656.76 1670.95 1730.59 1742.43 1766.54 1774.70 1798.20 1804.93 1813.52 1821.56 1873.25 1876.32 1888.70 1897.59 1934.97 1944.06 1997.76 2003.27 2028.46 2033.90 2043.46 2057.06 2070.66 2079.52 2092.21 2113.04 2120.58 2168.93 2194.40 2198.40 2234.70 2236.31 2272.45 2275.43 2295.50 2304.25 2317.86 2342.11 2346.73 2368.30 2373.24 2390.74 2418.38 2474.83 2496.82 2517.99 2575.14 2613.08 2650.68 2703.25 2779.11 2815.87 4625.82 4674.96 4682.73 4690.24 4699.67 4736.58 4752.35 4764.65 4775.70 4783.27 4894.49 4902.48 4914.94 4924.49 4924.63 4990.30 5326.80 5414.16 5568.62 5579.24 5601.83 0.447131 0.473551 0.474495 0.383228 -1601.901140 -1601.874720 -1601.873776 -1601.965043 3.061110D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)[C@H]3N[C@@H](NO3)CC(=O)Nc4ccc(cc4F)F C63818055 RHF 6-31G(d) (6D,10F) C1 448.159649 |X|Y|Z| 56.043656 26.375894 158.435311 61.639893 27 6 7 8 21 5 1 |36.858105| |14.122270|36.858105| |8.062706|13.371681|36.858105| |5.263071|7.716242|14.545101|53.358707| |4.649336|6.817832|9.286799|26.009543|0.500000| |4.149457|5.188958|8.375791|17.890350|0.243789|36.858105| |4.638975|5.278652|8.424384|11.258776|0.161788|12.719912|36.858105| |6.864439|7.637540|13.217034|11.500816|0.164479|8.210001|14.025595|36.858105| |7.808056|6.587269|7.633395|7.202608|0.117574|5.078704|7.427489|13.196570|36.858105| |13.191495|7.779826|6.885068|6.386771|0.110452|4.126991|5.166388|8.041644|14.293080|36.858105| |8.150614|5.303323|4.668763|4.822118|0.086895|3.230691|3.922464|5.286930|8.232835|14.452713|97.533100| |3.584291|3.795420|5.105518|6.919359|0.113209|7.250356|12.730550|7.400200|5.823395|4.161760|7.742134|36.858105| |3.080570|3.242560|4.133722|5.745945|0.098798|5.695156|7.482208|5.346898|4.544199|3.494861|6.753996|12.215303|36.858105| |2.530725|2.677800|3.301441|4.768062|0.085626|4.658579|5.251924|3.949107|3.433704|2.788660|5.540303|7.632974|13.217111|53.358707| |2.394473|2.599115|3.214621|4.888190|0.089907|4.893338|4.854784|3.634457|3.061140|2.552648|5.042731|6.123357|7.895749|19.338140|36.858105| |2.590398|2.899055|3.688173|5.943508|0.109476|6.378611|5.565874|4.023707|3.222028|2.697722|5.222321|6.200443|6.985803|11.598674|15.782952|73.516695| |2.011849|2.160019|2.571940|3.865643|0.073411|3.599595|3.522939|2.825987|2.473525|2.125913|4.297249|4.228039|5.019871|10.598796|12.472087|14.234737|36.858105| |1.927157|2.086395|2.462769|3.752406|0.072637|3.422325|3.219786|2.632877|2.296038|2.004652|4.053360|3.649830|4.291923|8.077289|8.998678|13.091684|17.619554|0.500000| |1.922927|2.059473|2.433958|3.649382|0.069698|3.355737|3.279682|2.661185|2.346471|2.028649|4.120949|3.909261|4.163537|7.858596|7.804079|11.128760|13.227847|0.252511|53.358707| |1.826943|1.917820|2.233095|3.246698|0.061598|2.912057|2.993546|2.487556|2.264806|1.958201|4.040317|3.684025|3.929241|7.331466|5.950872|8.279394|8.377392|0.168162|17.800369|36.858105| |1.965857|2.048872|2.403118|3.448174|0.064444|3.124863|3.335055|2.742960|2.512226|2.138941|4.407631|4.312237|4.489909|8.380196|6.156508|8.465207|7.111567|0.142664|12.516261|17.662476|0.500000| |1.736432|1.811174|2.087529|3.009017|0.057296|2.655100|2.745758|2.320399|2.140105|1.863261|3.875521|3.344950|3.825268|7.254480|5.563940|7.512246|8.270210|0.174898|11.235746|13.100032|0.257784|53.358707| |1.881321|1.980055|2.312508|3.369412|0.063867|3.030878|3.106617|2.574107|2.331945|2.013700|4.140296|3.799131|4.695787|9.847330|7.921472|9.623908|13.442306|0.256001|11.295567|8.538489|0.202966|18.474495|73.516695| |1.645064|1.718387|1.964710|2.839290|0.054546|2.469922|2.516318|2.154276|1.990110|1.751321|3.653554|2.975828|3.038714|5.168222|4.106577|6.274978|5.236790|0.122097|10.412096|12.547754|0.248698|10.453891|9.404991|36.858105| |1.580708|1.626557|1.837370|2.601393|0.049785|2.223671|2.327188|2.033975|1.925160|1.700587|3.596320|2.767667|2.800430|4.582902|3.397921|5.232040|3.986079|0.094493|6.805471|7.582470|0.202668|8.261082|7.654570|12.488847|36.858105| |1.678280|1.712485|1.937758|2.709564|0.051347|2.320352|2.491906|2.181150|2.088007|1.829007|3.880365|3.031061|3.016512|4.853057|3.441266|5.278413|3.803892|0.088754|6.219553|6.710914|0.216029|7.418732|7.327220|8.039864|15.888667|73.516695| |1.421599|1.458606|1.626342|2.296626|0.044355|1.927387|1.998580|1.777749|1.695979|1.519279|3.239266|2.315952|2.355867|3.760732|2.798996|4.405827|3.272445|0.081060|5.332384|5.250858|0.135480|6.520379|6.320564|7.865119|14.104369|14.968751|53.358707| |1.335850|1.358665|1.498428|2.093378|0.040477|1.731627|1.810180|1.636856|1.584568|1.431089|3.083406|2.078308|2.102660|3.262267|2.377942|3.791894|2.680964|0.067373|4.176898|3.886295|0.105517|5.048106|5.193089|5.022674|7.674203|11.637472|18.379031|36.858105| |1.362523|1.373422|1.508830|2.084422|0.040103|1.716231|1.822762|1.662195|1.630615|1.472304|3.196064|2.104184|2.110390|3.213779|2.284942|3.649032|2.493494|0.062243|3.800030|3.501632|0.100197|4.559103|4.840051|4.180842|6.236081|11.623995|10.409402|13.723545|36.858105| |1.263116|1.266440|1.377017|1.891550|0.036533|1.537423|1.631217|1.508094|1.493012|1.362037|2.982258|1.854850|1.857542|2.773773|1.967735|3.183219|2.116998|0.053687|3.159118|2.794245|0.079694|3.709333|4.082391|3.215433|4.295108|7.946505|6.937918|7.914514|13.734046|36.858105| |1.165737|1.172293|1.269082|1.750167|0.034014|1.414265|1.483781|1.376133|1.357512|1.247077|2.730559|1.665429|1.675621|2.500209|1.796776|2.929328|1.949182|0.050171|2.899282|2.509167|0.069851|3.368176|3.738295|2.907384|3.684755|6.434617|6.212286|6.884298|7.978270|13.851601|36.858105| |1.146315|1.160336|1.259608|1.750711|0.034152|1.418589|1.472527|1.357944|1.327215|1.218904|2.653604|1.647040|1.666182|2.513418|1.833902|2.990984|2.026335|0.052538|3.042202|2.625498|0.071204|3.533362|3.877106|3.130191|3.893668|6.392103|7.060857|7.843026|6.833392|7.914798|13.809639|36.858105| |1.220186|1.241868|1.359138|1.901275|0.037028|1.556266|1.610333|1.468641|1.422811|1.297491|2.804350|1.816387|1.843301|2.829338|2.083191|3.368019|2.348700|0.060441|3.600869|3.187290|0.084825|4.245041|4.508673|3.999738|5.183767|7.934092|10.893586|13.736320|8.022812|6.972761|8.110701|13.886284|36.858105| |1.189147|1.217914|1.334097|1.880972|0.036828|1.539846|1.572696|1.429849|1.373678|1.255342|2.701195|1.759020|1.794530|2.772764|2.080916|3.381693|2.390200|0.062460|3.686970|3.188577|0.082035|4.268908|4.544032|4.071764|4.792562|6.979393|9.828540|8.179416|5.314569|4.682773|5.331933|8.163184|14.257739|97.533100| |1.094502|1.096609|1.178656|1.618903|0.031541|1.296889|1.360243|1.273009|1.263238|1.168833|2.574124|1.512360|1.519167|2.238166|1.604803|2.637524|1.721268|0.044662|2.527569|2.141303|0.059825|2.891377|3.282950|2.419090|2.939840|5.205731|4.716347|4.655955|5.298659|8.166115|14.384225|8.190672|5.354917|9.201675|97.533100| |17.729868|9.028011|5.674596|5.698485|0.108144|3.390524|3.676919|4.951619|5.652453|8.840938|17.087949|2.988941|2.638764|3.022099|2.111553|4.026848|1.807869|0.048370|2.361475|1.657152|0.049236|2.154611|3.028048|1.507168|1.455586|2.739406|1.796320|1.247542|1.273892|1.188605|1.101002|1.081578|1.145673|2.512772|2.336707|0.500000| |8.979078|17.755730|8.724456|9.233323|0.192772|4.537120|4.285985|5.487347|4.804861|5.551313|9.613773|3.223390|2.834073|3.282595|2.386023|4.756967|2.017688|0.054786|2.627667|1.787819|0.052481|2.302645|3.279313|1.615566|1.523991|2.829523|1.873209|1.283027|1.291303|1.194557|1.111917|1.104105|1.179867|2.614818|2.345647|0.214737|0.500000| |3.592363|4.370855|6.298540|12.284612|0.205029|17.601637|8.848120|6.200699|4.281094|3.571807|6.499313|6.466362|6.068676|6.974850|5.658132|14.247709|4.020691|0.108904|4.861107|3.022309|0.088332|3.827556|5.896496|2.518355|2.235713|4.096035|2.644615|1.735074|1.705670|1.525436|1.409228|1.421373|1.564340|3.504762|2.903556|0.083849|0.110119|0.500000| |3.600720|4.380257|6.320067|12.324780|0.204704|17.562762|8.886777|6.227258|4.296629|3.581993|6.515301|6.484191|4.975681|6.052467|4.920547|11.628716|3.732520|0.098090|4.959535|3.096194|0.091965|3.721148|5.441550|2.653540|2.355902|4.347402|2.763469|1.809998|1.783483|1.589373|1.462430|1.472337|1.623416|3.624814|3.006186|0.084010|0.110271|0.303394|0.500000| |5.575977|4.805654|5.475815|5.813792|0.097807|4.401887|6.503485|8.632802|17.763867|9.081522|16.586569|6.100390|4.799676|4.903453|3.100166|5.606640|2.520255|0.064097|3.258685|2.361483|0.073820|3.049627|4.307031|2.069222|2.030086|3.967955|2.423708|1.670987|1.735914|1.587811|1.432827|1.392063|1.490790|3.214665|2.996721|0.124545|0.105061|0.106737|0.107115|0.500000| |3.155425|3.385517|4.445235|6.368663|0.107810|6.815081|9.060272|5.767930|4.635814|3.537790|6.733516|17.612920|8.799051|10.444700|6.867949|12.377812|4.764065|0.110954|6.339495|4.304949|0.143385|5.014380|7.278289|3.434309|3.124188|6.085300|3.482283|2.257939|2.266937|1.972047|1.765870|1.755291|1.955908|4.270762|3.579018|0.074540|0.082115|0.168820|0.196552|0.132822|0.500000| |3.640942|3.660959|4.661826|5.895956|0.098484|5.458148|8.991425|6.988071|6.504732|4.478572|8.543730|17.606151|8.726564|8.244901|4.778869|8.247504|3.611462|0.086943|4.671109|3.399542|0.112350|4.236712|6.056930|2.824250|2.722575|5.429838|3.113432|2.086137|2.151125|1.906453|1.696931|1.659144|1.815761|3.910126|3.478337|0.084806|0.085537|0.134185|0.139603|0.214303|0.303784|0.500000| |2.998154|3.043008|3.714824|4.930193|0.086070|4.495124|5.945282|4.837455|4.526636|3.502123|6.972622|8.775973|17.639425|12.662460|5.818803|8.999498|4.248615|0.102158|4.901600|3.584314|0.114398|4.916035|7.645297|2.836013|2.702752|5.250755|3.125752|2.082654|2.119983|1.879058|1.686960|1.662666|1.824979|3.961347|3.454775|0.072132|0.073722|0.129230|0.110386|0.140552|0.181772|0.230483|0.500000| |3.220950|3.471679|4.476565|6.373439|0.109684|6.270176|7.477401|5.508588|4.492566|3.546382|6.751729|8.706336|17.590803|12.524018|7.163767|12.743606|4.651450|0.117614|5.129526|3.433982|0.104084|4.635984|7.557294|2.718423|2.481379|4.651923|2.899925|1.909858|1.902629|1.692012|1.543726|1.542755|1.698645|3.754330|3.168779|0.076379|0.084743|0.204778|0.141858|0.124920|0.184923|0.179802|0.303882|0.500000| |2.297228|2.389271|2.859077|4.049778|0.073894|3.756305|4.229288|3.383340|3.073886|2.543334|5.169647|5.863676|8.957647|26.038297|9.459722|10.910324|7.449331|0.155998|7.579248|5.770462|0.184378|8.570547|15.510867|3.990966|3.629120|6.874286|4.041316|2.575549|2.544163|2.181913|1.956129|1.962707|2.216225|4.856675|3.921498|0.056726|0.060171|0.112631|0.100609|0.091255|0.163288|0.144209|0.231955|0.188810|0.500000| |1.780599|1.911526|2.229408|3.357568|0.065222|3.008771|2.874918|2.386664|2.114686|1.857140|3.791457|3.288103|3.470593|6.159621|5.918377|9.270847|9.438967|0.239347|25.888711|9.309149|0.182620|9.485555|11.917711|7.373946|4.681132|7.257510|5.270210|3.014521|2.679122|2.245986|2.096931|2.236013|2.660061|6.293023|4.118013|0.044966|0.050314|0.089191|0.091024|0.059477|0.106031|0.081254|0.084905|0.090082|0.122538|0.500000| |1.611142|1.684646|1.923738|2.785636|0.053664|2.420968|2.454370|2.102572|1.940741|1.711464|3.571881|2.891938|3.262803|5.885290|4.690436|6.696905|7.055552|0.170042|9.840471|9.381091|0.183118|25.794668|17.602196|7.293530|5.595958|8.387323|6.550514|3.692879|3.220316|2.651498|2.465303|2.645429|3.207598|7.515403|4.763302|0.041048|0.044078|0.071535|0.069438|0.055961|0.087705|0.074820|0.085695|0.083248|0.135714|0.196753|0.500000| |1.531997|1.603884|1.819573|2.640229|0.051238|2.268735|2.274815|1.967689|1.818434|1.616983|3.382524|2.626235|2.724289|4.584084|3.707148|5.762628|4.887260|0.121149|9.133064|8.825933|0.174587|9.665018|8.873657|17.531323|8.730200|10.419362|10.259193|4.848917|3.853730|3.049702|2.856533|3.177883|4.117230|10.078616|5.366533|0.039192|0.042196|0.064960|0.067330|0.052162|0.082450|0.068941|0.070882|0.069265|0.098348|0.206248|0.221790|0.500000| |1.678808|1.762720|2.019022|2.935964|0.056564|2.553819|2.570935|2.198685|2.016500|1.777636|3.692941|2.995325|2.945809|4.866529|3.942069|6.287784|4.760404|0.113556|9.832155|8.970966|0.209697|7.668403|7.880839|17.556556|9.020659|12.253756|8.712535|4.461073|3.819741|3.008851|2.734559|2.925344|3.653962|8.383614|5.180830|0.042689|0.046137|0.071395|0.077829|0.057824|0.098012|0.078716|0.075384|0.073555|0.100442|0.198797|0.148996|0.302489|0.500000| |1.367509|1.410171|1.569899|2.232191|0.043388|1.868007|1.909451|1.699086|1.611032|1.450196|3.085319|2.183193|2.234248|3.573884|2.719099|4.317640|3.248923|0.082296|5.317931|4.992522|0.122156|6.328411|6.198972|7.623599|9.456977|10.864965|26.088293|9.371287|5.730577|4.291489|4.123141|4.967134|7.732834|19.643389|7.244571|0.035328|0.037148|0.052660|0.054765|0.046626|0.066858|0.059245|0.060052|0.056849|0.077739|0.111822|0.137763|0.243176|0.174338|0.500000| 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