Version2.4 2021-05-21T15:50:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 19-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl C33650601 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl C01[X(C19H12Cl1F3N1O3S1)] 114 C1 452 Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)[N-]c1ccccc1C(F)(F)F Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)[N-]c1ccccc1C(F)(F)F FC(F)(F)c1ccccc1[N-][S](=O)(=O)c2ccc(Oc3ccccc3Cl)cc2 InChIKey=VXBMBPSQEJRTKW-UHFFFAOYSA-N InChI=1S/C19H12ClF3NO3S/c20-16-6-2-4-8-18(16)27-13-9-11-14(12-10-13)28(25,26)24-17-7-3-1-5-15(17)19(21,22)23/h1-12H/q-1 InChI=1/C19H12ClF3NO3S/c20-16-6-2-4-8-18(16)27-13-9-11-14(12-10-13)28(25,26)24-17-7-3-1-5-15(17)19(21,22)23/h1-12H/q-1 c1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl C01[X(C19H12Cl1F3N1O3S1)] 114 C01 452 Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)[N-]c1ccccc1C(F)(F)F Cl[C]1[CH][CH][CH][CH][C]1O[C]1[CH][CH][C]([CH][CH]1)[S@@]([N][C]1[CH][CH][CH][CH][C]1C(F)(F)F)([O])=O [O][S](=O)([N][C]1[CH][CH][CH][CH][C]1C(F)(F)F)[C]2[CH][CH][C]([CH][CH]2)O[C]3[CH][CH][CH][CH][C]3Cl InChIKey=OJNIZEQESYPWIS-UHFFFAOYSA-N InChI=1S/C19H12ClF3NO3S/c20-16-6-2-4-8-18(16)27-13-9-11-14(12-10-13)28(25,26)24-17-7-3-1-5-15(17)19(21,22)23/h1-12H InChI=1/C19H12ClF3NO3S/c20-16-6-2-4-8-18(16)27-13-9-11-14(12-10-13)28(25,26)24-17-7-3-1-5-15(17)19(21,22)23/h1-12H 2852.9678816762 -2160.802011 1-A 17625.1189 109 343 452 |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| -104.75836 -92.04419 -26.21321 -26.20467 -26.20243 -20.53273 -20.38683 -20.38349 -15.38234 -11.37390 -11.25220 -11.23075 -11.21469 -11.18835 -11.18249 -11.17471 -11.17128 -11.16473 -11.14824 -11.14738 -11.14652 -11.14587 -11.14414 -11.12764 -11.12367 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1.5943 3.0074 1.2350 6.7794 5.6842 1.2496 1.6525 6.4160 1.4044 1.8546 9.8932 1.3546 1.3377 1.3598 1.3093 1.3036 2.5077 1.4290 6.1704 3.3411 2.4077 2.9899 1.8119 6.9537 2.9510 2.7879 3.2944 1.9416 2.2257 1.3437 2.6733 2.3858 1.4445 2.1185 2.8965 8.0988 15.0319 2.0500 2.1309 2.5407 1.3083 4.6941 3.0129 2.8394 2.1839 2.6550 2.3954 2.6034 2.4701 5.4881 6.1688 6.9358 5.4908 5.1742 5.6525 1.0878 1.0932 1.0877 1.0919 1.0924 1.0936 1.0966 1.0934 1.0936 1.0939 1.0940 1.0941 0.0005 0.0009 0.0012 0.0067 0.0059 0.0109 0.0138 0.0373 0.0508 0.0635 0.1310 0.0940 0.1146 0.2305 0.2214 0.2794 0.3211 0.3079 0.6987 0.6669 0.7688 0.5188 0.6528 1.0513 0.6680 0.4129 0.7945 1.1780 0.5020 0.7684 1.2685 1.3728 1.4954 0.8180 1.1210 1.6969 2.3826 1.2661 1.5249 1.9875 1.9693 2.0297 1.9540 3.0957 1.6046 1.8463 1.8050 0.6490 1.2470 0.5246 2.9883 2.5558 0.6522 0.8806 3.4960 0.7857 1.0411 6.4923 0.9098 0.8992 0.9615 0.9269 0.9412 1.8470 1.0550 4.6179 2.5674 1.9165 2.3938 1.4900 5.8742 2.5617 2.4215 3.0161 1.7867 2.0891 1.3029 2.6044 2.3663 1.4886 2.1975 3.0294 8.5425 16.0967 2.3945 2.5446 3.0536 1.5932 5.7680 3.9575 4.0323 3.3360 4.1230 3.8795 4.2403 4.0913 9.8493 11.4940 12.9515 10.3610 9.9305 10.9140 7.1226 7.2765 7.2540 7.3452 7.3570 7.3677 7.4545 7.4359 7.4929 7.5229 7.5313 7.5862 1.0287 0.4758 0.8169 2.1103 0.0905 0.6606 1.8515 0.2309 0.1408 1.2417 1.0781 0.3852 0.7727 6.1785 0.2964 0.9368 6.1550 3.3211 6.8699 0.9868 5.7722 1.8600 0.5834 4.6245 6.1726 0.3015 11.9681 17.4856 2.1463 1.4299 2.3897 18.4967 35.9783 1.9028 25.0817 46.7555 18.5609 10.5168 0.2860 12.4179 64.1770 27.2726 8.6054 177.4051 1.8715 23.7084 28.4799 66.1717 1.1841 69.5900 15.4189 28.3510 0.5978 9.3398 55.7022 2.8631 54.6591 394.7390 3.1704 4.1073 0.7972 0.3241 0.1767 1.7869 2.1992 87.8756 28.0374 29.9309 34.4575 19.0830 492.5662 8.2184 69.1106 93.2832 19.5925 177.4661 19.3628 26.3584 62.8002 3.0271 30.6743 28.9308 116.0665 418.6538 273.7402 284.4828 327.8199 6.8623 346.5409 590.5206 8.7191 74.5709 372.3492 434.1519 141.4867 95.7264 52.1437 1.2034 14.8916 155.4164 249.9183 20.5715 25.8279 55.4822 2.6503 15.4877 12.6876 24.6957 24.6610 33.7007 3.0039 2.4749 1.0434 2.7609 3.1950 1.9776 3.0062 0.8611 6.6943 4.0402 1.8359 2.3993 3.6365 3.4428 2.2599 3.2967 1.9385 0.9018 1.6998 1.3744 1.6331 1.9691 1.6776 4.7620 1.9648 1.5571 3.0561 7.7026 0.9404 0.2433 1.6936 1.5191 0.3286 0.7582 1.3286 1.4435 3.8055 0.4075 4.1874 4.4255 2.9599 4.5495 0.2372 9.8298 4.2352 0.6477 12.3303 1.4124 0.5745 11.6999 6.9674 2.7286 1.8942 0.8790 16.9263 20.3490 1.8094 1.9022 7.8864 1.8922 2.5425 3.2525 0.8049 1.4251 1.5407 1.6054 0.0953 0.2604 0.2528 43.4787 35.1845 7.3497 3.5716 0.8576 11.9810 42.5613 7.9319 14.5271 2.1155 9.9719 8.1193 4.0725 7.7332 2.5470 10.6726 11.4378 4.6006 2.0672 4.1034 11.9340 5.6244 3.3534 53.6337 3.6610 0.5363 0.5283 3.8923 9.2659 2.6361 0.7590 13.3335 10.7269 3.5531 25.3041 90.2117 124.2814 92.1478 180.6423 57.5848 90.5396 70.5212 115.1399 174.5030 149.6849 79.6412 81.8177 119.7582 84.7568 0.7494 0.7455 0.7498 0.7153 0.7499 0.7343 0.7468 0.7450 0.7046 0.6710 0.6506 0.4969 0.5112 0.6402 0.7210 0.7073 0.6914 0.6807 0.4352 0.2127 0.2168 0.7428 0.1929 0.6404 0.6245 0.6242 0.7333 0.4801 0.7410 0.7331 0.6910 0.6697 0.5071 0.4726 0.4052 0.2370 0.5292 0.7450 0.7020 0.6004 0.1363 0.3984 0.1187 0.5033 0.7477 0.0556 0.2496 0.0975 0.3253 0.7498 0.0645 0.0827 0.7284 0.7457 0.3706 0.7453 0.4160 0.6277 0.7499 0.7481 0.4316 0.7489 0.7495 0.6784 0.4652 0.2746 0.1742 0.1197 0.4150 0.7474 0.5534 0.5402 0.7128 0.0344 0.3620 0.7092 0.1117 0.2533 0.1435 0.1561 0.1604 0.0916 0.2943 0.6842 0.6406 0.3268 0.6571 0.3028 0.1556 0.3324 0.6298 0.7499 0.4024 0.4902 0.3093 0.5583 0.3101 0.6865 0.6785 0.7461 0.5535 0.4579 0.6008 0.3254 0.7493 0.3650 0.3483 0.5563 0.1700 0.1992 0.1668 0.1895 0.1927 0.2035 0.8568 0.8542 0.8570 0.8340 0.8571 0.8468 0.8551 0.8538 0.8267 0.8031 0.7884 0.6639 0.6766 0.7806 0.8379 0.8286 0.8175 0.8100 0.6065 0.3508 0.3564 0.8524 0.3234 0.7808 0.7689 0.7686 0.8462 0.6488 0.8513 0.8460 0.8173 0.8022 0.6730 0.6419 0.5767 0.3832 0.6921 0.8539 0.8249 0.7503 0.2399 0.5698 0.2122 0.6696 0.8557 0.1053 0.3995 0.1777 0.4909 0.8570 0.1212 0.1527 0.8428 0.8543 0.5408 0.8541 0.5876 0.7713 0.8571 0.8559 0.6030 0.8564 0.8568 0.8084 0.6350 0.4308 0.2967 0.2138 0.5866 0.8554 0.7125 0.7015 0.8323 0.0665 0.5315 0.8299 0.2010 0.4042 0.2510 0.2700 0.2764 0.1679 0.4548 0.8125 0.7809 0.4926 0.7931 0.4649 0.2693 0.4990 0.7729 0.8571 0.5739 0.6579 0.4724 0.7166 0.4734 0.8141 0.8085 0.8546 0.7126 0.6281 0.7507 0.4910 0.8567 0.5348 0.5167 0.7149 0.2906 0.3322 0.2859 0.3186 0.3231 0.3382 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 6 6 6 6 6 6 6 9 9 9 7 16 8 8 6 6 6 6 6 6 8 6 6 6 6 6 6 17 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 18.99840 18.99840 18.99840 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 5033.2698 29610.2972 31967.9511 0.99998 -0.00233 0.00583 0.00235 0.99999 -0.00329 -0.00582 0.00331 0.99998 1 0.01721 0.00293 0.00271 0.35856 0.06095 0.05645 15.85 20.27 22.54 52.05 65.94 69.14 74.66 111.72 173.52 180.90 193.54 215.67 242.83 297.03 314.30 353.16 385.12 416.87 457.17 502.34 539.08 553.76 573.61 654.84 660.59 669.46 676.79 694.88 720.03 737.46 777.35 841.13 847.64 870.30 872.40 891.63 915.08 946.73 949.99 999.29 1011.98 1031.45 1080.95 1128.55 1151.94 1182.17 1188.80 1195.90 1206.99 1221.63 1244.46 1256.88 1354.17 1368.34 1383.63 1402.01 1404.41 1518.45 1536.15 1536.76 1576.17 1577.12 1592.74 1608.67 1610.61 1621.55 1643.15 1672.31 1677.21 1699.75 1722.79 1746.44 1746.90 1793.51 1798.13 1815.99 1845.75 1850.10 1866.76 1902.83 1909.08 1916.94 1925.08 1939.68 2025.83 2048.34 2054.90 2068.49 2077.81 2148.27 2233.75 2316.70 2335.85 2385.42 2392.21 2412.39 2511.06 2558.61 2561.42 2574.85 2596.76 2604.60 4796.42 4835.96 4840.57 4861.53 4864.46 4865.30 4887.14 4888.04 4906.48 4915.63 4918.11 4935.68 0.296800 0.318939 0.319883 0.239429 -2160.505211 -2160.483072 -2160.482128 -2160.562582 2.698440D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE c1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl C33650601 RHF 6-31G(d) (6D,10F) C1 426.017853 |X|Y|Z| 44.882368 29.048047 121.518847 54.110155 21 6 7 8 16 18 1 1 1 |36.858105| |13.705515|36.858105| |7.892041|13.854990|36.858105| |6.704918|7.833130|13.482887|36.858105| |7.890561|6.908403|7.933799|13.463764|36.858105| |13.802793|8.022063|6.903049|7.801738|13.729123|36.858105| |5.048872|4.474000|5.026614|7.549799|12.693135|7.654175|36.858105| |4.714634|3.896807|4.012836|5.207441|8.110584|7.156430|14.213413|97.533100| |4.128482|3.848323|4.415222|6.342837|8.033872|5.563885|14.326017|20.213843|97.533100| |4.128793|3.843267|4.405072|6.321895|8.037541|5.573702|14.378347|20.216017|20.135027|97.533100| |4.539272|5.140694|7.718336|14.029643|8.021734|5.211596|6.810285|10.397708|14.812390|14.787060|53.358707| |3.620504|4.314261|6.261548|7.418104|4.955008|3.805269|4.379645|7.547655|10.075287|9.846557|16.541900|388.023441| |3.436111|4.138559|5.695960|5.978183|4.291021|3.494036|3.764403|6.775603|9.062048|7.985604|10.238448|93.324234|73.516695| |3.394523|4.149446|5.785857|5.888761|4.166453|3.414693|3.627971|6.547744|7.896632|8.462015|10.164349|93.296038|13.925995|73.516695| |2.828696|3.141274|4.045620|4.884067|3.900288|3.066915|3.920228|6.946676|9.543448|9.410600|10.087981|75.947239|13.038684|13.092086|36.858105| |2.716651|2.894813|3.588237|4.501928|3.903541|3.045211|4.264594|7.558099|11.225410|10.266318|8.875047|48.871677|10.016223|8.808439|13.729530|36.858105| |2.282117|2.394284|2.849062|3.410168|3.103344|2.533537|3.446511|6.474636|8.942003|8.422608|6.062220|33.412048|7.378488|6.822078|7.940701|13.763096|36.858105| |2.052493|2.177388|2.568236|2.951665|2.656370|2.226609|2.849646|5.475501|7.059454|6.991505|5.085414|29.871845|6.658006|6.606825|6.916821|7.974916|13.776968|36.858105| |2.096515|2.272461|2.714899|3.044994|2.651254|2.232150|2.736693|5.225438|6.568896|6.698373|5.269341|33.623689|7.317454|7.907271|7.931345|6.857334|7.913431|13.808352|36.858105| |2.419999|2.688607|3.333656|3.752141|3.103314|2.560825|3.099625|5.752636|7.339980|7.530347|6.831798|49.641619|9.875190|11.643966|13.761304|7.930435|6.871184|7.986964|13.737903|36.858105| |1.798460|1.885036|2.168813|2.448143|2.263188|1.942927|2.442567|4.839410|6.009362|5.970548|4.031174|22.900648|5.271797|5.240444|4.607656|5.222078|7.984113|13.798897|7.998941|5.226563|73.516695| |1.661487|1.740747|1.981016|2.199216|2.042231|1.779319|2.181744|4.382866|5.406880|5.200163|3.540361|20.220724|4.868738|4.624803|3.831415|4.268915|5.927586|8.045798|5.902661|4.258633|25.178583|36.858105| |1.687911|1.781339|2.031795|2.234396|2.054455|1.794270|2.162917|4.331792|5.421818|5.035368|3.585545|20.933307|5.261388|4.708657|3.886856|4.265218|5.517546|6.736114|5.467604|4.240569|14.018173|13.713707|36.858105| |1.533310|1.611727|1.810638|1.960742|1.821471|1.617543|1.905196|3.878163|4.752464|4.382228|3.065615|17.680834|4.541911|4.031181|3.081075|3.316229|3.995935|4.523665|3.967834|3.298886|9.248712|7.919889|13.759453|36.858105| |1.397744|1.457941|1.619799|1.748340|1.644860|1.474488|1.729098|3.565805|4.269241|4.001694|2.697696|15.266403|3.863202|3.539204|2.608497|2.802439|3.361148|3.790896|3.345746|2.792562|8.185865|6.818261|7.915018|13.775725|36.858105| |1.382358|1.435177|1.593442|1.731008|1.638225|1.465851|1.738287|3.593312|4.261240|4.081840|2.677839|14.981805|3.699494|3.502679|2.591462|2.803530|3.448402|3.985981|3.439217|2.797799|9.371833|7.893350|6.884057|7.983084|13.758819|36.858105| |1.491872|1.550403|1.737239|1.909832|1.800798|1.592918|1.926640|3.943828|4.722024|4.592253|3.002374|16.802528|4.056273|3.918240|3.016931|3.308577|4.289664|5.262070|4.283256|3.304878|14.482636|13.670214|7.962282|6.917070|7.943487|13.794319|36.858105| |1.431925|1.476268|1.641752|1.807904|1.725843|1.534331|1.862128|3.850877|4.485965|4.518505|2.816427|15.418399|3.634462|3.661361|2.720215|2.962400|3.745960|4.466835|3.754054|2.966063|11.689527|7.002103|4.759344|4.237485|4.770249|7.059426|10.937936|448.794386| |17.713332|8.845463|5.619953|4.863839|5.620484|8.901744|4.115680|9.212184|7.806706|7.810185|4.918344|21.450712|5.180198|5.124882|2.439586|2.358897|2.025508|1.839946|1.875097|2.131465|2.904473|1.520208|1.543692|1.414931|1.298188|1.283879|1.377255|10.650770|0.500000| |8.902766|17.678017|9.007795|5.608282|4.967349|5.677310|3.570401|7.219005|7.143659|7.134925|5.664269|26.901553|6.670245|6.753733|2.814478|2.570476|2.166805|2.004742|2.110384|2.479171|3.114194|1.630833|1.675006|1.528081|1.386153|1.360577|1.460618|11.158205|0.213219|0.500000| |5.640943|8.989925|17.766878|8.864299|5.637701|4.971716|4.084471|7.490359|8.477199|8.461808|9.478128|49.988357|11.812366|12.668557|4.248774|3.582031|2.854934|2.632064|2.857374|3.589733|3.929931|2.026121|2.093563|1.864450|1.659079|1.624663|1.768811|13.327843|0.124078|0.218753|0.500000| |8.964958|5.684008|4.970016|5.594159|8.956233|17.747958|7.156074|18.887110|11.844119|11.884259|5.760845|22.808300|5.288523|5.159328|2.721467|2.766644|2.360456|2.075393|2.054047|2.306997|3.266739|1.689155|1.694872|1.537409|1.412220|1.408604|1.526183|11.882084|0.215233|0.124550|0.107882|0.500000| |3.005697|3.140131|3.887950|5.150797|4.616487|3.476164|5.299573|9.026592|15.317003|12.232477|10.177003|46.658864|9.899967|8.122630|8.951016|17.772362|8.897506|5.657754|4.948651|5.657067|7.488316|3.608610|3.645076|2.964972|2.545608|2.532997|2.917605|21.285876|0.071740|0.075933|0.103767|0.087706|0.500000| |2.170047|2.233189|2.599133|3.106278|2.939801|2.432001|3.366422|6.492860|8.946926|8.162297|5.286614|27.554520|6.290361|5.713896|5.635915|8.878289|17.725630|8.945792|5.646811|4.952021|12.998658|5.842494|5.316074|3.994168|3.442611|3.575026|4.430144|31.336501|0.053950|0.056160|0.071223|0.064025|0.212789|0.500000| |1.907100|2.065761|2.425461|2.652030|2.334400|2.006854|2.388377|4.649572|5.650535|5.825261|4.414902|27.772974|6.226251|6.913647|5.631455|4.944704|5.645030|8.954331|17.724847|8.860892|13.021776|5.797650|5.237500|3.945007|3.413179|3.556041|4.415607|31.447499|0.047863|0.053968|0.071327|0.051604|0.107466|0.124527|0.500000| |2.404000|2.721451|3.372344|3.626119|2.955269|2.486621|2.857745|5.363829|6.587639|6.883096|6.312188|47.866962|9.675917|13.574611|8.964006|5.655644|4.954620|5.663790|8.893324|17.759117|7.494096|3.598576|3.620717|2.945425|2.533915|2.526269|2.913472|21.318134|0.059041|0.070810|0.104202|0.061873|0.124707|0.107569|0.212545|0.500000| |1.838995|1.958952|2.264923|2.499669|2.259898|1.953253|2.358285|4.652521|5.963579|5.444624|4.080369|24.500880|6.272846|5.374666|4.685031|5.104508|6.402511|7.538778|6.316097|5.058775|12.642851|8.933958|17.772007|8.922553|5.642436|4.962013|5.659926|31.516628|0.046384|0.050999|0.065256|0.050783|0.117970|0.159905|0.156875|0.116811|0.500000| 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