Version2.0 2020-01-30T20:52:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 02-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)[C@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccc(c(c2)[N+](=O)[O-])Cl C04288161 RHF 6-31G(d) (6D,7F) CCOC(=O)[C@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccc(c(c2)[N+](=O)[O-])Cl C01[X(C19H19Cl1F6N2O8)] 159 C1 582 CCOC(=O)[C@H]1C(c2ccc(c(c2)[N+](=O)[O-])Cl)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@H]1C(c2ccc(c(c2)[N+](=O)[O-])Cl)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@H]1C([C@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(c2)[N+]([O-])=O InChIKey=RDMUJVWEBOAMQJ-HJUPKNEGSA-N InChI=1S/C19H19ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-32H,3-4H2,1-2H3/t11?,12-,13-,16-,17+/m1/s1 InChI=1/C19H19ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-32H,3-4H2,1-2H3/t11?,12-,13-,16-,17+/m1/s1 CCOC(=O)[C@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccc(c(c2)[N+](=O)[O-])Cl C01[X(C19H19Cl1F6N2O8)] 159 C01 582 CCOC(=O)[C@H]1C(c2ccc(c(c2)[N+](=O)[O-])Cl)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@H]1[C@H](c2ccc(c(c2)N(O)O)Cl)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@H]1[C@@H]([C@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(c2)N(O)O InChIKey=VPNGJYPPYWJOAW-NBPCOJJXSA-N InChI=1S/C19H21ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-34H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m1/s1 InChI=1/C19H21ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-34H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m1/s1 4857.6847028694 -2494.3979279 1-A 16978.8144 141 441 582 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84901 -26.36700 -26.36342 -26.36135 -26.36052 -26.36036 -26.36000 -20.63374 -20.61609 -20.61134 -20.60825 -20.60720 -20.60439 -20.57835 -20.55793 -15.86357 -15.60295 -11.52177 -11.51973 -11.40871 -11.38941 -11.38070 -11.37964 -11.34347 -11.32467 -11.30613 -11.29322 -11.28342 -11.28288 -11.28212 -11.28196 -11.27829 -11.27682 -11.27569 -11.23580 -11.22858 -10.58222 -8.05168 -8.04813 -8.04800 -1.76290 -1.76127 -1.66058 -1.65895 -1.65802 -1.65631 -1.64356 -1.50344 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0.2295 0.4414 0.1121 0.7747 0.8458 0.5344 0.7569 0.8571 0.5449 0.7106 0.0585 0.0597 0.3329 0.3070 0.7730 0.8006 0.7668 0.8415 0.7347 0.2237 0.8201 0.7773 0.3540 0.8073 0.2394 0.3521 0.3365 0.4759 0.4696 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 8 6 8 6 1 6 6 1 6 7 6 6 9 9 9 8 6 9 9 9 8 6 8 8 6 6 6 6 6 6 6 6 7 8 8 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 34.96885 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 14295.0425 21555.9493 28494.0146 0.99998 0.00203 -0.00543 -0.00196 0.99991 0.01301 0.00546 -0.01300 0.99990 1 0.00606 0.00402 0.00304 0.12625 0.08372 0.06334 23.49 30.33 34.23 39.02 52.65 58.99 90.08 91.03 101.59 105.31 116.71 123.39 142.15 162.71 180.08 190.74 197.00 209.33 226.76 243.74 251.28 267.32 275.49 287.91 316.15 332.17 338.37 348.58 389.50 410.41 418.71 432.44 450.77 461.22 485.13 492.61 505.89 517.66 536.12 541.64 575.73 596.32 603.99 634.40 673.60 689.95 712.90 733.17 744.92 760.54 793.21 808.63 852.83 889.94 907.53 927.08 954.75 976.27 1011.06 1067.38 1082.35 1096.18 1142.40 1147.45 1161.04 1206.26 1236.48 1266.16 1268.06 1274.73 1288.22 1294.60 1309.58 1349.11 1360.64 1382.64 1403.59 1418.00 1443.62 1496.17 1508.81 1528.06 1562.58 1597.25 1618.60 1644.38 1649.96 1672.72 1675.99 1720.49 1732.83 1753.78 1788.50 1790.20 1796.01 1833.59 1867.49 1868.14 1869.48 1884.52 1909.58 1930.43 1938.43 1976.78 1986.88 2000.89 2016.92 2032.30 2038.94 2050.50 2052.89 2053.85 2078.05 2092.91 2112.89 2138.77 2164.70 2182.44 2201.42 2209.68 2233.44 2257.97 2268.07 2287.54 2294.58 2296.90 2344.29 2345.16 2362.82 2363.68 2376.32 2400.54 2401.00 2403.67 2468.66 2534.55 2599.07 2687.94 2841.80 2902.02 4628.02 4631.99 4696.04 4699.13 4724.45 4730.22 4731.81 4735.77 4757.45 4767.80 4777.35 4782.57 4803.90 4891.94 4914.33 4916.74 5455.11 5865.33 5898.61 0.426936 0.459853 0.460797 0.358957 -2493.970992 -2493.938075 -2493.937131 -2494.038971 3.415730D-04 MUNgauss RevisionA2.0 retrievium 30-Jan-2020 DUDE CCOC(=O)[C@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccc(c(c2)[N+](=O)[O-])Cl C04288161 RHF 6-31G(d) (6D,10F) C1 552.073413 |X|Y|Z| 95.041972 76.230146 46.204069 69.434312 12 6 7 11 1 |36.858105| |12.587606|36.858105| |8.037316|13.344328|73.516695| |5.278530|8.113322|25.665780|36.858105| |4.609460|7.166730|15.295697|16.066417|73.516695| |4.053842|5.154773|14.377807|12.472116|14.083886|36.858105| |4.256712|5.026750|14.319770|8.962947|10.525971|17.676614|0.500000| |3.280421|4.055456|9.670779|7.646989|11.758932|12.321214|0.244066|36.858105| |2.689448|3.121556|7.059403|4.889214|7.747599|7.391747|0.185645|12.277317|36.858105| |2.414767|2.786123|6.031037|4.108486|6.891875|5.461457|0.137646|8.849693|17.644321|0.500000| |2.499574|2.880735|6.397771|4.405486|7.119864|6.473796|0.157896|7.620976|12.349814|0.247967|36.858105| |2.776004|3.189266|7.287841|4.940348|7.575943|7.607031|0.188826|6.601215|7.629724|0.156197|13.180668|53.358707| |3.410840|4.123974|10.033228|7.400241|10.556810|12.282354|0.249241|7.490348|6.397408|0.135165|7.702297|17.838674|36.858105| |3.638304|4.148902|9.774365|5.970371|8.486767|7.469105|0.201468|4.885648|4.425830|0.099501|5.093594|10.883899|12.372279|36.858105| |3.005294|3.341505|7.213915|4.391318|6.836046|5.138318|0.136147|3.900500|3.750505|0.087810|4.595742|9.467908|8.110849|14.398969|97.533100| |4.493046|5.214031|11.999532|6.677344|9.457851|6.599386|0.176321|4.345939|3.697494|0.086214|3.965822|7.279037|8.061436|14.491274|20.167857|97.533100| |3.575382|3.819054|8.971157|5.006741|7.031163|6.424791|0.209038|4.464925|4.291237|0.095997|4.705179|9.455757|8.023697|14.415437|20.080657|20.077154|97.533100| |3.178198|3.955059|8.803980|6.764058|11.547680|7.971881|0.161876|6.231740|5.172277|0.120536|6.293966|11.112931|13.800693|8.096727|15.909248|15.506982|12.156600|73.516695| |2.128310|2.368280|5.069690|3.281642|5.382318|4.373526|0.116405|4.882596|7.409926|0.186386|12.378086|10.805489|5.057252|4.016990|8.753343|7.197964|8.925196|7.765463|36.858105| |1.951253|2.163639|4.536462|2.917173|4.897853|3.713182|0.098958|4.423285|6.713198|0.203049|8.087773|7.272446|3.963141|3.211754|6.950893|6.048816|7.158662|6.388207|14.484014|97.533100| 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|2.942029|3.297791|6.370992|3.754715|6.536342|3.678386|0.101997|4.390251|3.739617|0.106066|2.901181|3.646060|2.861484|2.484101|4.826348|5.557831|5.560402|4.752282|2.502008|5.719422|4.878016|5.446818|4.938073|3.717839|6.131859|6.543816|3.310482|3.055672|6.767294|7.913546|13.771678|36.858105| |2.777938|3.237811|6.304534|3.965608|7.246017|3.900364|0.102444|5.023468|4.161543|0.123085|3.195002|3.895857|3.056034|2.562734|5.015222|5.685713|5.584754|5.220133|2.697812|6.237914|5.261038|5.685527|5.641219|3.816036|6.036766|6.670832|3.202546|2.983567|7.904690|6.938781|8.021371|13.728032|36.858105| |2.931655|3.544955|7.285069|4.961478|9.093950|5.101832|0.126735|7.599473|5.656796|0.167818|4.089519|4.839657|3.835091|3.042675|5.867877|6.626201|6.494317|6.540404|3.261329|7.447058|6.241976|6.683996|7.286042|4.694026|7.145221|7.769525|3.490962|3.135365|13.739793|8.016678|6.922273|7.896731|13.785829|36.858105| 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|8.804500|17.621689|16.524513|7.249971|12.902828|4.719498|0.125248|4.040359|3.071663|0.077834|2.766028|4.016369|3.699028|3.536711|6.573546|9.393522|7.375138|6.439011|2.280100|4.773000|4.709088|4.976884|4.776869|2.879129|5.310140|4.461360|2.276108|1.996378|4.365273|4.518511|4.127144|3.733785|3.664779|3.913446|4.225113|4.862526|5.419004|24.623286|0.211329|0.211046|0.172960|0.500000| |8.810222|17.625244|16.533850|7.305786|12.871308|4.740842|0.123025|3.745408|2.931037|0.073148|2.800877|4.268564|4.104406|4.207194|7.846635|12.465597|8.321402|7.407495|2.306845|4.719696|4.876458|5.028914|4.866753|2.711842|5.071870|4.145056|2.114752|1.849509|3.630191|3.592775|3.169820|2.885152|2.914038|3.221218|3.467189|4.155776|4.391207|19.459163|0.211538|0.172947|0.211218|0.302286|0.500000| 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|2.842655|3.407008|7.271438|5.121595|8.853235|5.903680|0.132407|4.916502|4.483908|0.107365|5.815559|10.518253|9.956552|7.600064|18.277681|14.067738|11.547911|35.645914|4.350672|7.936427|10.078704|8.497763|11.147512|3.595630|6.336960|5.255331|2.506929|2.170514|3.591339|3.082007|2.541114|2.369035|2.582465|3.152053|3.146752|4.129146|3.726767|15.675888|0.070559|0.073428|0.081516|0.086676|0.100753|0.149617|0.161010|0.500000| |2.259751|2.631172|5.543267|3.843998|6.761482|4.816047|0.112766|5.285582|6.017772|0.156651|9.910771|10.710248|6.213048|4.441268|10.052208|8.219703|8.502498|12.397086|7.307008|13.266701|17.565539|11.358434|35.685431|4.300313|6.792598|6.528525|2.941248|2.598689|3.790623|3.102759|2.577315|2.465065|2.774165|3.465276|3.429493|4.706935|3.935323|16.225347|0.056829|0.060890|0.063084|0.070549|0.073948|0.167495|0.159789|0.203495|0.500000| |2.121805|2.219058|4.680187|2.741469|4.340273|3.404861|0.105513|3.692705|4.744506|0.123866|4.104403|5.071705|3.190536|2.903728|5.896806|5.686939|7.352641|4.740412|4.510105|10.288632|7.963682|12.735092|5.787181|7.293419|12.904929|16.527676|17.630139|8.802322|3.563862|3.736230|3.274906|2.850973|2.774534|3.044462|3.226239|4.197048|3.749672|19.539407|0.052767|0.062451|0.059115|0.060152|0.057141|0.087568|0.117029|0.070228|0.081576|0.500000| |2.346045|2.446424|5.158315|2.973478|4.680702|3.594367|0.113474|3.989248|4.712932|0.124353|3.705677|4.613118|3.117139|2.812262|5.545194|5.704010|7.033782|4.661648|3.662746|8.386017|6.615317|9.303707|5.415150|7.240031|12.808160|16.518494|17.623573|8.804878|4.260368|4.881191|4.394880|3.644263|3.368801|3.580999|3.770259|4.771122|4.365164|24.583627|0.058084|0.070741|0.064041|0.067435|0.061555|0.092188|0.102566|0.067451|0.075339|0.302030|0.500000| |1.794504|1.861596|3.762881|2.188040|3.591168|2.537282|0.075614|2.827459|3.360621|0.096011|2.895363|3.532718|2.343217|2.143499|4.432347|4.383608|5.214899|3.683326|3.104899|7.650637|5.868733|7.749008|4.480648|4.279468|7.090536|10.207374|8.910316|17.560192|2.944795|3.112904|3.006523|2.763260|2.645115|2.723015|3.188027|4.179316|3.741887|20.154037|0.045631|0.053120|0.049163|0.051703|0.048031|0.070171|0.076785|0.054726|0.063664|0.211360|0.211407|0.500000| |1.899697|2.013322|4.083109|2.426402|4.028055|2.814087|0.082028|3.324019|3.979139|0.120347|3.215123|3.764088|2.524969|2.231103|4.561261|4.584189|5.293448|4.009833|3.314156|8.459288|6.134308|7.783828|5.063980|4.905329|7.444002|12.874679|8.853839|17.579262|3.608443|3.725491|3.636601|3.439938|3.351178|3.431242|3.996116|5.300374|4.555825|24.389487|0.048263|0.056170|0.051287|0.056788|0.051756|0.082477|0.079394|0.058749|0.070193|0.172912|0.211144|0.300689|0.500000| 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