Version2.0 2020-07-30T13:36:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(cc2c3c1CCCN3C(=O)C2)C(=O)COC(=O)c4c(c(c(cn4)Cl)Cl)Cl C09244702 RHF 6-31G(d) (6D,7F) c1c(cc2c3c1CCCN3C(=O)C2)C(=O)COC(=O)c4c(c(c(cn4)Cl)Cl)Cl C01[X(C19H13Cl3N2O4)] 117 C1 458 O=C(c1cc2CCCN3c2c(c1)CC3=O)COC(=O)c1ncc(c(c1Cl)Cl)Cl O=C(c1cc2CCCN3c2c(c1)CC3=O)COC(=O)c1ncc(c(c1Cl)Cl)Cl Clc1cnc(C(=O)OCC(=O)c2cc3CCCN4C(=O)Cc(c2)c34)c(Cl)c1Cl InChIKey=YPYBOLSMCKOXQE-UHFFFAOYSA-N InChI=1S/C19H13Cl3N2O4/c20-12-7-23-17(16(22)15(12)21)19(27)28-8-13(25)10-4-9-2-1-3-24-14(26)6-11(5-10)18(9)24/h4-5,7H,1-3,6,8H2 InChI=1/C19H13Cl3N2O4/c20-12-7-23-17(16(22)15(12)21)19(27)28-8-13(25)10-4-9-2-1-3-24-14(26)6-11(5-10)18(9)24/h4-5,7H,1-3,6,8H2 c1c(cc2c3c1CCCN3C(=O)C2)C(=O)COC(=O)c4c(c(c(cn4)Cl)Cl)Cl C01[X(C19H13Cl3N2O4)] 117 C01 458 O=C(c1cc2CCCN3c2c(c1)CC3=O)COC(=O)c1ncc(c(c1Cl)Cl)Cl O=C([C]1[CH][C]2[C]3[C]([CH]1)CC(=O)N3CCC2)COC(=O)[C]1[N][CH][C]([C]([C]1Cl)[Cl])Cl Cl[C]1[CH][N][C]([C](Cl)[C]1Cl)C(=O)OCC(=O)[C]2[CH][C]3CCCN4[C]3[C]([CH]2)CC4=O InChIKey=YPYBOLSMCKOXQE-UHFFFAOYSA-N InChI=1S/C19H13Cl3N2O4/c20-12-7-23-17(16(22)15(12)21)19(27)28-8-13(25)10-4-9-2-1-3-24-14(26)6-11(5-10)18(9)24/h4-5,7H,1-3,6,8H2 InChI=1/C19H13Cl3N2O4/c20-12-7-23-17(16(22)15(12)21)19(27)28-8-13(25)10-4-9-2-1-3-24-14(26)6-11(5-10)18(9)24/h4-5,7H,1-3,6,8H2 2818.6713497577 -2513.8924877 1-A 23944.8606 112 346 458 |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| -104.86233 -104.85719 -104.85671 -20.63143 -20.57420 -20.56216 -20.54490 -15.61508 -15.61118 -11.40675 -11.36575 -11.36386 -11.34718 -11.34554 -11.34258 -11.32873 -11.31605 -11.31236 -11.29706 -11.28261 -11.26859 -11.25987 -11.25791 -11.25641 -11.25449 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2.0963 7.4150 3.7920 3.6332 1.6354 5.1750 1.9362 1.1554 3.3835 6.9101 1.4594 1.8006 2.4840 1.7189 1.6435 1.8311 1.2744 4.6283 2.6176 4.8852 2.0356 2.7407 6.5628 2.7139 2.4384 2.6449 1.9157 4.8908 4.7125 1.7629 1.8226 1.9296 2.3478 2.9612 16.4587 15.5861 11.4784 15.7793 29.5046 29.4256 30.7878 6.4468 6.5399 6.4965 6.5546 6.6061 6.8286 6.9438 6.9908 7.1188 7.0740 7.3448 7.4307 7.4955 0.1510 0.0245 0.0602 0.0339 5.5208 1.5040 2.4077 0.0638 1.0247 1.4640 0.8369 3.7057 2.6508 9.4239 1.7650 2.7222 1.8099 3.3563 5.2363 1.0868 4.4028 1.9371 1.3649 4.8986 1.9645 1.0739 4.6892 5.8832 10.8068 7.6767 1.0288 24.6475 6.1764 1.1626 7.3238 7.5694 9.5976 10.9665 25.2609 38.0679 8.0722 6.2423 2.3469 30.6246 83.9069 16.3265 34.0115 9.4858 37.2096 1.5174 1.6866 6.0089 2.1748 13.8884 5.1597 36.8090 9.3022 8.8689 25.5362 6.4119 2.1495 85.5555 7.1011 12.3305 21.9175 25.6565 6.0429 3.5392 101.8188 276.2706 6.5845 118.2241 24.0768 14.0237 34.8509 329.6721 53.0005 55.0495 26.8025 3.1158 219.9773 429.8050 232.3190 17.8543 161.5990 232.4825 42.4841 1.4507 123.7830 16.4000 18.6372 51.2078 5.2743 11.4327 13.5186 36.2581 93.3065 38.0820 11.6178 204.4596 40.1417 820.2958 174.6126 280.1816 23.9290 36.9177 31.9920 11.1186 29.7263 34.5101 59.2876 4.9461 9.9523 16.8450 12.3236 0.8752 4.7102 5.5173 2.6062 1.7825 0.6751 0.7028 0.9608 0.1707 0.0585 0.2667 0.3934 0.9469 1.7084 0.5643 1.1117 0.9797 0.8975 1.0273 0.6870 2.0730 0.2752 1.5600 0.2139 3.2438 0.6505 3.3564 4.6008 6.9992 1.6449 1.0979 0.7797 2.9628 1.2918 17.4840 1.8450 6.0271 0.8474 5.6105 1.7708 1.6026 1.8903 4.5508 6.1865 0.1080 11.5302 0.4635 1.4171 0.1000 0.6005 1.9940 1.4371 4.1934 1.9957 0.9623 4.4485 0.2642 24.4430 1.3684 1.3347 2.9352 1.1021 0.6615 12.0720 2.4825 7.1396 34.0478 47.2952 6.0252 1.9334 17.4146 33.9423 5.6285 17.3633 17.7530 0.5168 7.2841 2.9569 11.7362 13.1756 0.6417 11.3869 100.1095 58.4553 26.7939 17.2661 1.5590 1.9749 8.3115 11.2650 33.0519 13.1424 4.6216 0.9887 16.9855 10.3399 4.8753 3.1161 24.6595 6.4258 33.8437 326.5190 8.3920 45.8800 69.9628 15.5487 99.7543 163.5785 29.1018 140.3826 60.2350 93.2801 138.5598 84.1361 24.3155 91.0308 78.7078 49.5389 103.2406 0.7485 0.7495 0.7422 0.7496 0.6843 0.7222 0.7499 0.2549 0.5780 0.5092 0.6798 0.7442 0.4732 0.2670 0.3989 0.6403 0.4806 0.5891 0.6253 0.5264 0.6996 0.7267 0.6089 0.4448 0.7363 0.5938 0.4351 0.6997 0.2258 0.7496 0.2410 0.3451 0.1172 0.6036 0.1492 0.3136 0.2969 0.7413 0.6585 0.6405 0.1725 0.1761 0.7355 0.1028 0.5837 0.4169 0.7336 0.6389 0.1080 0.7390 0.4332 0.2219 0.7119 0.2299 0.7475 0.1681 0.6330 0.7334 0.6351 0.6068 0.7021 0.4856 0.6275 0.4387 0.6521 0.3282 0.5434 0.4474 0.5751 0.2374 0.6857 0.2534 0.1963 0.7478 0.2164 0.7019 0.6419 0.7498 0.6433 0.7500 0.4042 0.4703 0.3370 0.4122 0.6359 0.2840 0.2739 0.1811 0.3353 0.3781 0.4914 0.7278 0.6772 0.6461 0.7447 0.7038 0.4482 0.7014 0.5210 0.4679 0.3813 0.3198 0.3866 0.1979 0.1989 0.1866 0.5170 0.1116 0.0414 0.3813 0.4656 0.7482 0.7475 0.4215 0.2609 0.2640 0.2709 0.8561 0.8568 0.8520 0.8569 0.8126 0.8387 0.8571 0.4062 0.7326 0.6748 0.8094 0.8533 0.6424 0.4214 0.5704 0.7807 0.6492 0.7414 0.7695 0.6897 0.8233 0.8417 0.7569 0.6157 0.8481 0.7451 0.6064 0.8233 0.3685 0.8568 0.3884 0.5132 0.2098 0.7528 0.2596 0.4774 0.4578 0.8515 0.7941 0.7809 0.2943 0.2994 0.8476 0.1865 0.7371 0.5885 0.8463 0.7797 0.1949 0.8499 0.6045 0.3632 0.8317 0.3739 0.8555 0.2878 0.7753 0.8462 0.7768 0.7553 0.8250 0.6537 0.7711 0.6099 0.7894 0.4942 0.7042 0.6182 0.7303 0.3838 0.8136 0.4043 0.3282 0.8557 0.3559 0.8249 0.7819 0.8570 0.7830 0.8571 0.5757 0.6397 0.5041 0.5837 0.7774 0.4423 0.4300 0.3066 0.5022 0.5487 0.6590 0.8425 0.8075 0.7850 0.8536 0.8261 0.6190 0.8245 0.6851 0.6375 0.5521 0.4847 0.5576 0.3304 0.3318 0.3145 0.6816 0.2008 0.0795 0.5521 0.6353 0.8559 0.8555 0.5930 0.4138 0.4177 0.4263 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 6 6 6 6 6 6 6 6 6 7 6 8 6 6 8 6 8 6 8 6 6 6 6 6 7 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 34.96885 34.96885 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 4044.1843 43143.5551 44300.4803 0.99998 -0.00395 0.00434 0.00420 0.99819 -0.05993 -0.00410 0.05995 0.99819 1 0.02142 0.00201 0.00196 0.44626 0.04183 0.04074 7.89 17.36 31.15 36.72 86.42 95.90 103.25 128.55 175.40 177.48 180.99 241.94 244.04 264.98 317.70 329.43 340.35 378.48 381.61 420.21 446.42 463.42 469.09 504.59 521.22 541.95 568.24 660.38 701.34 719.09 755.76 773.07 788.54 806.91 847.58 850.46 898.97 911.17 915.19 950.65 989.82 1012.84 1031.02 1050.12 1136.06 1188.83 1195.53 1244.67 1289.70 1303.06 1339.76 1365.31 1388.73 1393.84 1444.76 1492.64 1533.18 1533.40 1543.12 1549.14 1560.45 1605.45 1611.34 1632.28 1672.16 1694.75 1722.37 1737.91 1747.37 1835.81 1846.60 1858.54 1893.35 1901.55 1935.49 1960.75 1963.40 1990.24 2020.47 2032.25 2045.05 2103.02 2112.70 2142.68 2168.35 2175.55 2187.20 2233.87 2266.32 2287.72 2316.83 2328.51 2342.33 2354.12 2367.85 2385.04 2410.01 2503.60 2548.56 2595.90 2611.51 2872.89 2885.40 2916.13 4601.49 4626.06 4633.19 4657.58 4681.49 4682.94 4701.55 4715.46 4753.00 4760.29 4861.61 4889.80 4906.12 0.314993 0.337885 0.338829 0.256555 -2513.577495 -2513.554602 -2513.553658 -2513.635933 2.759517D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1c(cc2c3c1CCCN3C(=O)C2)C(=O)COC(=O)c4c(c(c(cn4)Cl)Cl)Cl C09244702 RHF 6-31G(d) (6D,10F) C1 437.994090 |X|Y|Z| 39.106920 29.765487 146.729410 55.483169 22 6 7 8 19 2 1 |36.858105| |13.655025|36.858105| |7.861854|13.577052|36.858105| |6.881386|7.960716|13.882279|36.858105| |8.127961|6.991465|8.018061|13.731854|36.858105| |13.748247|7.838936|6.737422|7.787064|13.808333|36.858105| |7.364259|4.936829|4.391730|5.018935|7.681439|12.581037|36.858105| |5.004897|3.895723|3.795706|4.620310|6.880403|7.593721|12.382892|36.858105| |4.421078|3.734919|3.938593|5.206947|7.698326|6.501972|7.462393|12.434656|36.858105| |5.211950|4.647060|5.346500|8.341452|13.778293|7.788464|6.613374|7.835110|13.123623|53.358707| |4.143965|4.075365|5.084936|8.000039|8.376768|5.299074|4.493988|5.115943|7.543893|18.918412|36.858105| |3.307952|3.248087|3.890107|5.370464|5.572489|4.069523|3.726863|4.404047|6.474348|11.372198|15.984764|73.516695| |4.487556|4.923228|7.184329|12.618494|8.159052|5.185585|3.990979|4.079692|5.063104|11.085376|12.427484|13.848156|36.858105| |7.724923|12.766864|7.495567|5.036919|4.519340|5.061957|3.771075|3.062457|2.904790|4.637346|3.110062|4.632645|3.675226|36.858105| |6.867969|8.098113|5.261362|4.014946|3.873132|4.580025|3.662212|2.924408|2.691930|4.118638|2.720135|4.132577|3.068414|15.987510|73.516695| |4.965597|7.406303|6.456813|4.407052|3.709712|3.808804|2.976310|2.557560|2.509640|4.024595|2.846780|4.327059|3.476597|12.514630|14.318348|36.858105| |3.930445|5.068767|4.391322|3.337585|2.961140|3.107124|2.563645|2.218423|2.151577|3.336091|2.356419|3.670331|2.765794|7.999914|13.019851|13.525944|73.516695| |3.143091|3.909749|3.662226|2.902334|2.557580|2.612591|2.203184|1.956006|1.922601|2.966904|2.141444|3.389454|2.513482|5.279618|8.653699|8.215670|25.767713|36.858105| |2.942191|3.688669|3.682243|2.942871|2.531476|2.511911|2.112042|1.907573|1.905225|2.970020|2.188885|3.479798|2.613904|4.603707|7.193997|7.193722|15.255871|16.085324|73.516695| |2.665873|3.127842|2.889038|2.391672|2.175688|2.253645|1.960255|1.747033|1.703257|2.571555|1.845481|2.960891|2.106396|4.060293|7.263968|5.220686|14.520635|12.624385|14.245524|36.858105| |2.373967|2.717779|2.531147|2.143474|1.970796|2.040080|1.802015|1.625949|1.576857|2.359306|1.695932|2.743694|1.913876|3.396259|6.161102|4.120090|10.125393|7.513269|10.652729|13.747166|36.858105| |2.084065|2.321325|2.162123|1.871665|1.747435|1.816408|1.634223|1.480695|1.433267|2.117371|1.519121|2.478520|1.688392|2.818725|5.218916|3.240134|7.480139|5.021683|7.600453|7.983824|13.687468|36.858105| |2.028127|2.238638|2.076482|1.806886|1.697464|1.771273|1.602887|1.445340|1.401893|2.061143|1.474924|2.410293|1.630390|2.705723|5.059592|3.055343|6.989158|4.528890|6.838556|7.055095|8.002280|13.733443|36.858105| |2.218744|2.475237|2.282553|1.964486|1.836685|1.919273|1.721409|1.537381|1.497246|2.212890|1.580891|2.569762|1.758097|3.041389|5.675721|3.480306|8.180818|5.282769|7.692371|8.417331|7.040085|7.983306|13.757470|36.858105| 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|6.224679|4.416217|3.950818|4.429585|6.287111|8.890413|17.512414|8.813543|6.642766|7.769676|4.090847|6.196376|3.638039|3.504157|6.131152|2.804982|4.355728|2.115896|3.598285|1.899786|1.736848|1.587136|1.573139|1.699944|2.551057|11.312493|11.496171|13.816105|0.165624|0.090039|0.303669|0.500000| |4.795034|3.840080|3.765829|4.526510|6.354930|6.768210|8.836297|17.541197|8.879649|9.497353|4.918942|7.582957|4.031329|3.047384|5.162220|2.563359|3.954551|1.967207|3.419158|1.754453|1.647141|1.495388|1.447251|1.527978|2.286217|10.406662|11.071534|13.652393|0.120059|0.087624|0.216846|0.173693|0.500000| |4.067534|3.250454|3.139369|3.677959|4.997036|5.527817|8.801077|17.564162|8.887237|7.714134|4.146704|6.739004|3.361268|2.669327|4.624518|2.261201|3.559276|1.780343|3.079932|1.612115|1.508752|1.386805|1.359218|1.440862|2.136381|9.878756|10.264514|12.286434|0.106811|0.074485|0.209520|0.216401|0.302741|0.500000| |3.625890|3.189645|3.414616|4.412349|5.780268|4.895922|5.455475|8.765101|17.630339|12.564333|7.100179|12.584456|4.633899|2.559464|4.231119|2.265863|3.490559|1.778161|3.154620|1.583935|1.478899|1.348905|1.315592|1.395923|2.084299|9.517530|9.979650|12.161027|0.088744|0.082305|0.122925|0.136884|0.216669|0.209450|0.500000| |4.060439|3.458021|3.607511|4.600985|6.351329|5.675022|6.649681|8.794239|17.540455|12.437371|6.348573|10.273045|4.510084|2.746507|4.563666|2.387402|3.673357|1.852278|3.257641|1.651609|1.522305|1.391472|1.371868|1.472035|2.202761|9.921060|10.186340|12.289450|0.099345|0.085443|0.137168|0.192025|0.173697|0.216114|0.302250|0.500000| |3.922463|4.377743|6.197415|8.709388|6.158775|4.350790|3.471111|3.484956|4.306224|8.435799|8.870162|12.187150|17.565604|3.428845|5.111684|3.354044|4.793058|2.487594|4.650778|2.087263|1.882785|1.666418|1.620666|1.758561|2.720321|11.393761|11.973337|15.408512|0.089424|0.168153|0.082644|0.091474|0.093529|0.082485|0.110543|0.113445|0.500000| |3.930990|4.383669|6.199503|8.714236|6.169546|4.360375|3.478603|3.624233|4.300242|8.461414|8.865529|12.148052|17.564072|3.433015|5.121656|3.353509|4.788753|2.488971|4.666293|2.083519|1.915678|1.684563|1.611028|1.720952|2.655337|11.300869|12.251752|16.156716|0.089635|0.168015|0.084859|0.087129|0.103702|0.084452|0.115071|0.104968|0.302255|0.500000| |4.580631|6.679029|6.544119|4.513658|3.692879|3.667415|2.872974|2.536694|2.502700|4.055668|2.923948|4.450657|3.640966|8.851196|11.064554|17.603986|16.546609|7.370992|13.109455|4.761315|4.012067|3.124881|2.860448|3.142273|5.392782|18.265228|20.889593|34.005460|0.115797|0.222374|0.077865|0.073894|0.071938|0.062029|0.063552|0.065170|0.095978|0.101193|0.500000| |4.594845|6.716469|6.600074|4.541612|3.710763|3.681125|2.880589|2.496677|2.513358|4.070737|2.936067|4.467821|3.658036|8.839824|10.998107|17.602701|16.569569|7.256658|12.636690|4.774010|3.715292|3.001322|2.904053|3.375229|5.973092|18.608439|19.531576|28.216327|0.115897|0.224657|0.076425|0.076792|0.068510|0.061437|0.062969|0.067302|0.101657|0.096338|0.302386|0.500000| |2.115038|2.327862|2.150074|1.871363|1.762766|1.844641|1.668691|1.489601|1.453798|2.135839|1.523935|2.485947|1.682183|2.805200|5.252011|3.123677|7.002124|4.309823|6.521916|5.910482|5.040945|5.666530|8.932668|17.748391|12.703332|54.447306|31.603294|27.792705|0.060752|0.062306|0.046656|0.046187|0.040874|0.038965|0.037629|0.039971|0.046987|0.045462|0.077839|0.086003|0.500000| 2511.744972 -11574.744469 3962.925654 -232.490240 -5332.564083 2818.671553 -2513.892531 2.000855 408A40000000002B 448C923F331D4832 44105391D410BB8A 41D73A1FC4BFFFFF 4081080000000000 437A710FC3B03B8F