Version2.1 2021-01-18T04:59:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(=O)[C@H]2[C@@H](NC(=O)N[C@@]2(C(F)(F)F)O)c3ccc(o3)c4ccccc4Cl C02459081 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(=O)[C@H]2[C@@H](NC(=O)N[C@@]2(C(F)(F)F)O)c3ccc(o3)c4ccccc4Cl C01[X(C22H16Cl1F3N2O4)] 138 C1 516 O=C1N[C@@H](c2ccc(o2)c2ccccc2Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)c1ccccc1 O=C1N[C@@H](c2ccc(o2)c2ccccc2Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)c1ccccc1 O[C@@]1(NC(=O)N[C@H]([C@@H]1C(=O)c2ccccc2)c3oc(cc3)c4ccccc4Cl)C(F)(F)F InChIKey=IOACSLMWJMVTPK-LVCYWYKZSA-N InChI=1S/C22H16ClF3N2O4/c23-14-9-5-4-8-13(14)15-10-11-16(32-15)18-17(19(29)12-6-2-1-3-7-12)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21-/m1/s1 InChI=1/C22H16ClF3N2O4/c23-14-9-5-4-8-13(14)15-10-11-16(32-15)18-17(19(29)12-6-2-1-3-7-12)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21-/m1/s1/f/h27-28H c1ccc(cc1)C(=O)[C@H]2[C@@H](NC(=O)N[C@@]2(C(F)(F)F)O)c3ccc(o3)c4ccccc4Cl C01[X(C22H16Cl1F3N2O4)] 138 C01 516 O=C1N[C@@H](c2ccc(o2)c2ccccc2Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)c1ccccc1 O=C1N[C@@H](C2=[CH][CH]=C(O2)[C]2[CH][CH][CH][CH][C]2Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)[C]1[CH][CH][CH][CH][CH]1 O[C@@]1(NC(=O)N[C@H]([C@@H]1C(=O)[C]2[CH][CH][CH][CH][CH]2)c3oc(cc3)[C]4[CH][CH][CH][CH][C]4Cl)C(F)(F)F InChIKey=IOACSLMWJMVTPK-LVCYWYKZSA-N InChI=1S/C22H16ClF3N2O4/c23-14-9-5-4-8-13(14)15-10-11-16(32-15)18-17(19(29)12-6-2-1-3-7-12)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21-/m1/s1 InChI=1/C22H16ClF3N2O4/c23-14-9-5-4-8-13(14)15-10-11-16(32-15)18-17(19(29)12-6-2-1-3-7-12)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21-/m1/s1/f/h27-28H 3543.8313696018 -2008.5973964 1-A 14114.4382 119 397 516 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10.40065
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|XX|YY|ZZ|XY|XZ|YZ| 6.4137 -10.5755 4.1617 -3.3120 -7.7233 -6.1539
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465.9899 485.8946 498.2227 509.4675 523.7688 533.4135 558.5389 573.5556 582.3098 590.9237 621.2735 648.0357 674.8369 677.7874 707.6292 711.7673 734.2515 748.1839 756.7125 776.2244 780.1002 795.1850 809.0132 821.5898 833.0349 860.7572 862.6826 878.8582 930.8726 951.9373 955.1804 965.2126 991.5073 999.9423 1017.7739 1028.3482 1057.5474 1076.5199 1090.2874 1091.1876 1104.9722 1112.0839 1123.7284 1126.5610 1131.5662 1134.0162 1137.6215 1140.9747 1145.3058 1174.3458 1193.1433 1201.2318 1215.8700 1229.6723 1232.7467 1247.4905 1274.2838 1286.9847 1309.2689 1317.5072 1328.6771 1340.5321 1351.4106 1369.7240 1370.1461 1388.4943 1391.8310 1410.3521 1410.4873 1460.2832 1468.7220 1481.3273 1493.1963 1508.2958 1545.3961 1549.5314 1574.1816 1599.2747 1612.4088 1628.1306 1640.4699 1652.7650 1671.1079 1739.6054 1766.6869 1781.9392 1800.3030 1805.7477 1827.3730 1981.5021 1983.7113 3295.3434 3342.1391 3363.3947 3371.6132 3377.3556 3388.0953 3389.3394 3404.9829 3413.8674 3417.9188 3418.7825 3446.1477 3486.5078 3848.8423 3871.1383 4084.8934 4.0367 6.3018 9.3626 8.4550 7.2951 8.3156 8.0351 8.5537 7.2372 7.0319 6.7788 7.8479 8.8473 9.2558 6.4498 6.0970 8.1725 7.9094 7.4336 6.5014 8.4697 4.7280 5.5453 1.3492 7.1675 10.0148 6.7618 7.4302 5.6813 8.8425 2.8548 7.2693 4.3094 5.6284 3.6715 1.6467 4.5321 4.4173 3.7828 2.8996 3.0025 1.9085 8.8874 6.0991 6.2360 5.5125 6.3650 4.2726 6.1707 2.4629 3.8090 6.1546 6.8359 2.9461 3.7767 4.9348 5.5478 1.4428 2.7130 1.2763 1.2689 5.8538 4.7667 1.3926 1.4893 6.3465 6.2807 1.4609 5.2717 1.4595 4.8478 3.2053 1.3704 1.6159 1.3573 2.6170 3.0497 1.3655 3.7526 3.9682 3.2914 1.8414 2.5310 3.4158 2.4553 1.9707 1.6753 3.7877 2.9166 1.1945 1.4893 1.7838 1.8732 1.7674 7.7837 3.7540 2.2883 2.4843 4.8670 2.0770 1.7973 1.5587 1.4839 4.1973 2.2986 1.7000 1.6790 1.8895 2.0396 2.1510 2.2166 2.2044 2.4197 2.1146 7.3427 5.7864 5.0010 5.6124 5.0733 6.4737 6.8503 11.3050 1.0865 1.0857 1.0877 1.0884 1.0921 1.0938 1.0966 1.0960 1.0948 1.0927 1.0934 1.0987 1.0997 1.0777 1.0783 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MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE c1ccc(cc1)C(=O)[C@H]2[C@@H](NC(=O)N[C@@]2(C(F)(F)F)O)c3ccc(o3)c4ccccc4Cl C02459081 RHF 6-31G(d) (6D,10F) C1 464.075070 |X|Y|Z| 61.403608 41.113953 93.024989
61.696555 24 6 7 8 21 2 1
|36.858105| |13.721557|36.858105| |7.949206|13.806653|36.858105| |6.843728|7.901240|13.651660|36.858105| |7.939807|6.873082|7.938002|13.699923|36.858105| |13.776354|7.938902|6.882824|7.905534|13.741742|36.858105| |4.450608|5.077022|7.721887|12.709797|7.460717|4.996034|36.858105| |3.845238|4.617370|6.932990|8.135434|5.275288|4.012224|15.969811|73.516695| |3.606232|3.772945|4.903460|7.211416|6.196895|4.271423|12.366513|14.356557|36.858105| |3.800135|3.759545|4.637066|6.983449|7.225716|4.795568|8.748442|10.503548|17.684472|0.500000| |2.969027|3.125908|3.910836|5.059035|4.453691|3.380862|7.611738|12.079670|12.358698|0.248028|36.858105| |2.795383|3.034094|3.840901|4.675225|3.911884|3.066792|7.212259|13.771983|8.905620|0.175745|17.629519|0.500000| |2.525575|2.586597|3.078955|3.827880|3.630277|2.886578|5.035717|8.140787|7.794618|0.195761|13.113739|0.252307|53.358707| 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|2.827755|2.688655|2.885821|3.360022|3.640083|3.267835|3.372476|5.365220|3.633161|0.113545|3.959336|0.094063|5.066305|3.135337|5.054084|3.935150|2.887127|2.575809|5.017748|5.465037|6.176512|4.517546|5.373219|5.156306|7.296656|12.931467|14.202865|36.858105| |2.613837|2.448761|2.615103|3.082076|3.428281|3.077702|3.117914|4.901152|3.531563|0.113834|3.778681|0.088329|5.193025|3.335554|5.501710|4.137717|2.911568|2.619873|5.162985|5.416436|6.424859|4.462707|4.690466|4.173276|5.093877|7.740920|12.301725|13.623951|36.858105| |2.381723|2.199476|2.288837|2.628539|2.955123|2.770843|2.599212|4.134323|2.879814|0.091627|2.989859|0.072035|4.158473|2.795465|4.743687|3.536277|2.477202|2.300726|4.625323|4.790261|5.693769|3.842076|3.504090|3.222668|3.827919|5.083039|8.227511|7.849839|13.809673|36.858105| |2.321803|2.136140|2.179424|2.435930|2.721351|2.639873|2.360321|3.807736|2.517804|0.078413|2.593453|0.064016|3.511607|2.362544|4.004774|3.037117|2.174959|2.047365|4.134823|4.353289|5.021070|3.437471|3.049101|2.932066|3.562292|4.453988|6.823424|6.789490|7.961544|13.753558|36.858105| |2.466498|2.287189|2.325113|2.562296|2.821222|2.756186|2.460235|4.004576|2.549156|0.078207|2.643746|0.065943|3.465090|2.284740|3.817140|2.950253|2.161295|2.023672|4.054611|4.372709|4.895897|3.456164|3.206704|3.209132|4.102823|5.008923|7.087973|7.861244|6.916420|7.968726|13.793781|36.858105| |2.728280|2.572763|2.671275|2.979244|3.226647|3.059425|2.888762|4.692938|2.971676|0.090808|3.146364|0.077826|4.003163|2.555143|4.184068|3.276563|2.434326|2.232704|4.405905|4.837298|5.342555|3.890526|4.045189|4.147713|5.805604|7.494256|9.242834|13.666595|7.994336|6.897088|7.943369|13.752021|36.858105| |2.773105|2.684137|2.755662|2.935053|3.051676|2.957902|2.811321|4.711512|2.739266|0.080620|2.896548|0.074372|3.559239|2.266870|3.693789|2.946606|2.249071|2.071956|4.097410|4.606871|4.852776|3.694973|3.709622|4.137532|5.882091|5.997739|7.611638|6.919943|4.736431|4.228114|4.797300|7.136754|10.911797|448.794386| |17.715778|8.903243|5.651765|4.936662|5.646876|8.925935|3.557147|5.639842|3.006941|0.088061|2.551564|0.067141|3.025458|2.119851|3.358798|3.151711|2.646813|2.866266|5.512509|7.236993|6.931486|4.306569|2.637808|2.529464|2.542210|2.660745|4.845454|2.577129|2.399737|2.236766|2.216973|2.354138|2.547138|20.948968|0.500000| |8.900167|17.722652|8.941593|5.630313|4.952456|5.645939|4.143627|7.110058|3.182072|0.086917|2.733387|0.075111|3.127827|2.156092|3.380109|3.202213|2.794256|2.938224|5.645041|7.812660|6.578504|4.799259|2.783738|2.755128|2.644943|2.616418|4.789802|2.396361|2.182868|1.984563|1.949105|2.094156|2.332154|19.918770|0.214566|0.500000| |5.647744|8.920537|17.763112|8.942754|5.658941|4.960753|7.271382|14.069655|4.586521|0.114605|3.840583|0.109943|4.090171|2.743990|4.160231|4.113709|3.848626|3.810389|7.014761|10.509132|7.902304|6.892371|3.752473|3.681050|3.241627|3.107577|5.959042|2.660285|2.404899|2.106810|2.010226|2.148421|2.468821|20.760764|0.124131|0.214935|0.500000| |5.673956|4.956780|5.629630|8.847516|17.771515|9.005641|6.780910|8.502730|6.931902|0.266242|4.857705|0.112629|5.579220|3.873324|5.704015|6.028004|5.192788|5.406250|8.972149|11.781852|15.028851|7.080324|4.794241|3.886954|3.721421|4.360600|9.485719|3.998147|3.927396|3.333719|2.968749|2.997181|3.409911|24.597834|0.124789|0.107596|0.123986|0.500000| |8.916623|5.643524|4.957758|5.636100|8.929837|17.725608|4.067987|5.943110|3.746795|0.119985|3.052629|0.076302|3.679068|2.601769|4.080953|3.909745|3.213924|3.521576|6.542011|8.317198|9.345977|4.879491|3.155315|2.852000|2.900218|3.258935|6.173579|3.251925|3.147192|2.912728|2.788302|2.861873|3.084842|23.297705|0.214960|0.124071|0.107667|0.218274|0.500000| |2.291444|2.343099|2.738757|3.293768|3.148889|2.583428|4.146640|6.963856|5.667842|0.148139|9.014886|0.205567|26.037576|9.631489|14.003458|8.139791|5.079644|3.675647|7.394575|7.103778|7.834993|8.192049|7.275535|5.390642|4.370803|4.651773|11.049513|3.763613|3.868541|3.096215|2.610513|2.572553|2.969958|21.118110|0.056721|0.058556|0.074845|0.097248|0.067887|0.500000| |2.422477|2.435370|2.812160|3.420851|3.379670|2.774019|4.107106|6.496639|5.730670|0.154040|5.005664|0.125206|8.175709|9.580405|14.153723|25.994784|9.077221|7.473503|18.166186|11.280180|14.592057|12.028081|3.719669|2.989464|2.614392|2.833260|6.306369|2.554228|2.711820|2.380344|2.059719|1.985775|2.168319|15.707712|0.059957|0.060418|0.075315|0.106352|0.073560|0.134046|0.500000| |2.511251|2.685565|3.249133|3.779616|3.330200|2.728176|4.967290|8.835715|5.919428|0.131966|5.198704|0.155300|6.871690|5.770716|8.330636|10.403458|9.850061|7.315573|17.025622|13.996648|11.205784|35.669279|3.708790|3.142749|2.608989|2.651974|5.706405|2.299228|2.301341|2.011845|1.803036|1.799051|1.998814|15.203688|0.061468|0.067614|0.092393|0.096004|0.069215|0.115901|0.202419|0.500000| |2.713110|2.963291|3.580782|3.961995|3.412112|2.865232|4.885562|9.551944|4.684350|0.115788|6.354328|0.194435|6.456011|3.582032|5.449165|4.462941|3.608619|2.915714|5.657321|6.470377|6.160641|6.462002|8.840704|17.799932|8.456686|5.834150|10.471949|4.039105|3.388203|2.735833|2.535958|2.768537|3.453403|28.874337|0.066372|0.075292|0.103512|0.094052|0.071715|0.133069|0.078066|0.087162|0.500000| |2.651981|2.733822|3.034499|3.302444|3.158315|2.824281|3.493269|6.120263|3.426832|0.095346|4.040487|0.106391|4.732441|2.809779|4.480291|3.523333|2.715890|2.356844|4.626946|5.202246|5.296958|4.578175|5.858756|8.490772|17.855188|8.807256|10.463869|6.254242|4.417717|3.527556|3.443481|4.116418|5.782175|54.843645|0.066761|0.069833|0.082595|0.088251|0.073443|0.099905|0.063410|0.064017|0.194268|0.500000| |2.574983|2.434432|2.648258|3.188174|3.519832|3.059060|3.333371|5.186872|3.988382|0.130960|4.345606|0.098407|6.298182|4.028289|6.628479|4.847705|3.298152|2.901776|5.707972|5.846683|7.130389|4.952440|5.224747|4.331121|4.894316|7.255298|14.116268|8.942661|17.762666|8.961412|5.663981|4.978070|5.679572|31.338286|0.065026|0.060007|0.067908|0.115205|0.086066|0.130485|0.087165|0.070916|0.097258|0.113841|0.500000| |2.215014|2.043378|2.123825|2.437709|2.743717|2.577052|2.425542|3.861585|2.727604|0.086848|2.805573|0.067794|4.017720|2.783597|4.825458|3.519739|2.413997|2.262897|4.611217|4.659307|5.644362|3.731501|3.156121|2.860846|3.254740|4.151613|7.164023|5.613478|8.953490|17.727048|8.901171|5.655854|4.965321|27.406170|0.058054|0.051379|0.054463|0.086691|0.075850|0.083105|0.066733|0.054840|0.068601|0.083312|0.216580|0.500000| |2.131232|1.955187|1.973752|2.178470|2.429455|2.396334|2.102747|3.415087|2.231609|0.068952|2.277336|0.056865|3.107753|2.129215|3.652134|2.757018|1.968195|1.876546|3.834313|4.000960|4.605725|3.131335|2.607746|2.516121|2.971670|3.559649|5.637572|4.909249|5.651378|8.890532|17.726577|8.945204|5.652855|31.872990|0.057276|0.049987|0.050747|0.073054|0.070960|0.064137|0.052578|0.045994|0.061645|0.080784|0.124317|0.213628|0.500000| |2.343383|2.175677|2.178643|2.347998|2.562429|2.559598|2.234627|3.680959|2.273325|0.068784|2.341127|0.059375|3.053544|2.031621|3.409218|2.645856|1.952117|1.846066|3.725222|4.031769|4.441079|3.159434|2.790956|2.846166|3.569172|4.084021|5.914582|5.627230|4.977423|5.654574|8.911052|17.752463|8.962582|55.439593|0.063101|0.056052|0.056209|0.074135|0.073907|0.062900|0.049853|0.045880|0.069849|0.102821|0.107999|0.124093|0.214970|0.500000|
2006.133636 -11821.021859 4486.828469 -224.369297 -5552.429050 3543.831625 -2008.597425 2.001228 408AFFFFFFFFFFE2 4514F24D62139996 449687DAC3D8D8D5 4202FF9E20000004 37C16C2614EA0800 43CBF2609F57219B