Version2.4 2021-04-30T02:23:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(c(c1)Cl)Cl)Oc2c(n3ccsc3n2)CCl C35429289 RHF 6-31G(d) (6D,7F) c1cc(c(c(c1)Cl)Cl)Oc2c(n3ccsc3n2)CCl C01[X(C12H7Cl3N2O1S1)] 72 C1 315 ClCc1c(Oc2cccc(c2Cl)Cl)nc2n1ccs2 ClCc1c(Oc2cccc(c2Cl)Cl)nc2n1ccs2 ClCc1n2ccsc2nc1Oc3cccc(Cl)c3Cl InChIKey=MRUXWHGZSHLBOT-UHFFFAOYSA-N InChI=1S/C12H7Cl3N2OS/c13-6-8-11(16-12-17(8)4-5-19-12)18-9-3-1-2-7(14)10(9)15/h1-5H,6H2 InChI=1/C12H7Cl3N2OS/c13-6-8-11(16-12-17(8)4-5-19-12)18-9-3-1-2-7(14)10(9)15/h1-5H,6H2 c1cc(c(c(c1)Cl)Cl)Oc2c(n3ccsc3n2)CCl C01[X(C12H7Cl3N2O1S1)] 72 C01 315 ClCc1c(Oc2cccc(c2Cl)Cl)nc2n1ccs2 ClCC1=[C]([N][C]2[N]1C=CS2)O[C]1[CH][CH][CH][C]([C]1Cl)Cl ClCC1=C([N][C]2SC=CN12)O[C]3[CH][CH][CH][C](Cl)[C]3Cl InChIKey=MRUXWHGZSHLBOT-UHFFFAOYSA-N InChI=1S/C12H7Cl3N2OS/c13-6-8-11(16-12-17(8)4-5-19-12)18-9-3-1-2-7(14)10(9)15/h1-5H,6H2 InChI=1/C12H7Cl3N2OS/c13-6-8-11(16-12-17(8)4-5-19-12)18-9-3-1-2-7(14)10(9)15/h1-5H,6H2 1898.3699969977 -2418.1690679 1-A 7687.7566 84 231 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83267 -104.83244 -104.81345 -91.99791 -20.62052 -15.65877 -15.56462 -11.34835 -11.33676 -11.32359 -11.31873 -11.31617 -11.31298 -11.31196 -11.28968 -11.27686 -11.25695 -11.25569 -11.25087 -10.56574 -10.56567 -10.54730 -9.00794 -8.03518 -8.03513 -8.03170 -8.03168 -8.03161 -8.03156 -8.01656 -8.01334 -8.01327 -6.69045 -6.68959 -6.68743 -1.46417 -1.39949 -1.24290 -1.21882 -1.15940 -1.13754 -1.12927 -1.11848 -1.04326 -1.01644 -1.00613 -0.99879 -0.92650 -0.88015 -0.84254 -0.83596 -0.81099 -0.79070 -0.73020 -0.70439 -0.69671 -0.69068 -0.67965 -0.66632 -0.64204 -0.62122 -0.61394 -0.61252 -0.59699 -0.58171 -0.57191 -0.56039 -0.55502 -0.54660 -0.51888 -0.51610 -0.48544 -0.48038 -0.47080 -0.47006 -0.46104 -0.45606 -0.44481 -0.43951 -0.43769 -0.34602 -0.34111 -0.33557 -0.31368 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11617 0.12162 0.12806 0.15436 0.16941 0.17069 0.20492 0.22494 0.23709 0.24343 0.24845 0.26148 0.27338 0.28827 0.30438 0.30903 0.32118 0.33666 0.33906 0.35031 0.36734 0.39172 0.42224 0.42724 0.43582 0.44164 0.46964 0.49056 0.50724 0.52096 0.52461 0.53323 0.53910 0.55457 0.56575 0.58285 0.59695 0.60712 0.61167 0.61907 0.62526 0.62831 0.63588 0.65960 0.66145 0.67135 0.67845 0.70192 0.71139 0.71530 0.72351 0.73076 0.73804 0.74151 0.76996 0.77297 0.78349 0.80121 0.80333 0.80769 0.81839 0.82406 0.82753 0.84573 0.86338 0.86799 0.87648 0.88006 0.88641 0.89340 0.92844 0.94946 0.95780 0.97485 0.98721 1.00580 1.00901 1.01643 1.03641 1.04425 1.05104 1.06292 1.07369 1.08181 1.08761 1.09752 1.09986 1.10143 1.11880 1.12432 1.13271 1.13486 1.14594 1.14830 1.15034 1.15354 1.16051 1.17257 1.18356 1.18601 1.19806 1.21185 1.22605 1.23350 1.23525 1.25132 1.26198 1.27105 1.28001 1.28623 1.31214 1.32332 1.33242 1.33669 1.35917 1.36965 1.38170 1.41314 1.42908 1.43289 1.44231 1.46669 1.50078 1.52121 1.53761 1.55796 1.57726 1.58478 1.59386 1.62530 1.63053 1.66279 1.69554 1.70206 1.70899 1.71473 1.72777 1.74331 1.74612 1.77072 1.79803 1.81647 1.82914 1.83668 1.84161 1.90972 1.97092 2.01069 2.03350 2.04528 2.07208 2.08662 2.09942 2.11817 2.15618 2.17079 2.18803 2.20899 2.22958 2.25470 2.26138 2.28138 2.29062 2.29738 2.36387 2.37429 2.39810 2.41096 2.44184 2.45018 2.46910 2.47646 2.48671 2.49953 2.52417 2.53369 2.55639 2.58695 2.59312 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331.93447 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 6.5255 20.4715 47.4965 64.7255 90.2405 103.4325 132.1018 200.3953 204.2232 225.8285 236.1189 262.0869 290.5062 309.9348 341.9231 407.9404 440.1270 484.0668 511.3389 541.6737 563.2476 570.5082 584.2205 627.2391 649.8118 703.0354 729.9925 747.8487 761.6013 798.5282 808.5725 818.3461 830.7812 842.0668 887.3134 934.3705 954.5772 1002.6238 1015.0978 1033.0421 1050.7908 1109.0108 1153.9403 1175.4944 1200.0414 1222.3879 1250.5371 1283.0203 1306.9759 1333.8400 1340.5419 1407.4827 1429.7508 1442.3855 1511.7651 1525.1872 1550.9559 1595.9097 1627.0190 1628.0143 1660.9614 1772.6030 1779.6448 1785.2534 1809.0272 3288.2471 3371.9892 3385.0066 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11.3071 16.6153 6.7812 7.4057 7.3586 7.4943 7.5458 7.6604 7.8750 0.5009 1.0734 0.5169 5.9997 2.3357 0.9237 1.3417 2.0258 2.2964 0.0175 0.0520 1.7975 1.1307 2.0054 0.6086 0.3180 2.1129 3.9101 0.9237 3.8632 3.9785 1.7966 17.8702 4.2628 4.4835 11.4728 55.0754 47.7982 25.9035 41.5247 10.5781 11.9289 35.0242 17.9443 36.5057 29.2285 19.7117 58.7342 0.0969 1.2169 47.6840 0.9671 14.0404 16.1218 0.2418 4.1591 1.8454 10.1978 23.8473 7.7662 12.2725 118.0154 109.2481 74.2237 162.6677 341.3717 227.6462 56.4132 164.4793 72.9893 62.8276 156.4387 42.2978 49.3028 267.5337 20.4450 1.6604 7.6304 5.4177 3.6203 7.7430 0.1121 3.9189 2.2806 3.0181 2.4513 3.7317 0.4350 1.6067 1.7427 0.8851 1.6751 2.4619 0.6777 0.9474 2.7074 1.8353 3.3391 5.1237 7.8758 6.6874 5.1301 2.4905 1.2207 7.2071 2.8093 4.9344 1.9999 17.2606 18.4388 14.3555 5.3461 0.9860 1.3734 6.8631 7.1853 1.8939 2.3830 3.2721 2.9911 2.2381 1.9164 5.3601 0.2518 29.4343 10.8193 18.5410 1.6616 13.8411 3.0937 13.8366 10.1583 9.1094 8.1634 13.2344 23.7063 57.1508 32.4525 28.3208 0.6180 1.2586 13.7293 14.2808 14.5521 30.1626 21.0579 86.5112 124.9444 60.0950 76.7104 105.5031 148.4157 66.5840 133.5468 0.7489 0.7103 0.7156 0.7494 0.7430 0.5552 0.7499 0.2535 0.5358 0.6724 0.5595 0.7121 0.7490 0.5293 0.3766 0.1198 0.6613 0.5240 0.0842 0.6011 0.3971 0.3796 0.4101 0.7176 0.4709 0.1788 0.1700 0.2133 0.3359 0.4066 0.6618 0.7481 0.4591 0.6587 0.5645 0.5646 0.6818 0.5534 0.7339 0.7205 0.3331 0.6714 0.1720 0.7397 0.7500 0.7152 0.2320 0.1581 0.6994 0.3160 0.7275 0.3796 0.3722 0.3520 0.2408 0.4930 0.7491 0.6621 0.5309 0.7233 0.3113 0.7164 0.7195 0.3400 0.1231 0.1440 0.6547 0.5963 0.3832 0.1284 0.7169 0.1703 0.8564 0.8306 0.8342 0.8567 0.8525 0.7140 0.8571 0.4045 0.6978 0.8041 0.7175 0.8318 0.8565 0.6922 0.5471 0.2140 0.7961 0.6877 0.1553 0.7509 0.5684 0.5503 0.5817 0.8356 0.6403 0.3034 0.2906 0.3515 0.5029 0.5781 0.7965 0.8559 0.6293 0.7943 0.7216 0.7217 0.8108 0.7125 0.8465 0.8375 0.4998 0.8034 0.2936 0.8504 0.8571 0.8339 0.3767 0.2730 0.8231 0.4802 0.8423 0.5503 0.5425 0.5207 0.3882 0.6604 0.8566 0.7967 0.6935 0.8394 0.4748 0.8348 0.8369 0.5075 0.2193 0.2518 0.7913 0.7471 0.5541 0.2275 0.8351 0.2910 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 6 6 6 6 6 6 17 17 8 6 6 7 6 6 16 6 7 6 17 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4252.0204 11085.3530 13539.1098 0.99988 0.01413 -0.00573 -0.01412 0.99990 0.00271 0.00577 -0.00263 0.99998 1 0.02037 0.00781 0.00640 0.42444 0.16280 0.13330 9.39 29.45 68.34 93.13 129.84 148.82 190.07 288.32 293.83 324.92 339.72 377.08 417.97 445.93 491.95 586.94 633.24 696.46 735.70 779.35 810.39 820.83 840.56 902.46 934.93 1011.51 1050.30 1075.99 1095.77 1148.90 1163.36 1177.42 1195.31 1211.55 1276.65 1344.35 1373.42 1442.55 1460.50 1486.32 1511.85 1595.62 1660.26 1691.27 1726.59 1758.74 1799.24 1845.98 1880.45 1919.10 1928.74 2025.05 2057.09 2075.27 2175.09 2194.40 2231.48 2296.16 2340.92 2342.35 2389.75 2550.38 2560.51 2568.58 2602.79 4731.05 4851.54 4870.27 4904.34 4916.36 4970.54 5000.10 0.183478 0.199035 0.199979 0.135571 -2417.985590 -2417.970033 -2417.969089 -2418.033497 2.160255D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(c(c1)Cl)Cl)Oc2c(n3ccsc3n2)CCl C35429289 RHF 6-31G(d) (6D,10F) C1 331.934468 |X|Y|Z| 42.583323 23.959380 72.803555 42.036115 15 6 7 8 16 11 2 1 1 |36.858105| |13.790066|36.858105| |7.979986|13.804789|36.858105| |6.860570|7.907853|13.711581|36.858105| |7.957137|6.881073|7.961837|13.706313|36.858105| |13.780783|7.947849|6.899299|7.913722|13.768735|36.858105| |4.790743|4.230985|4.755386|6.984370|10.982957|7.099052|448.794386| |4.228926|4.775219|7.063413|11.022710|6.980302|4.748873|47.806752|448.794386| |5.243044|8.024913|13.935275|8.003538|5.232634|4.616114|29.948300|52.244758|73.516695| |4.303395|6.015694|8.122507|5.870255|4.245198|3.835204|26.001883|43.350287|25.133117|36.858105| |3.305044|4.234520|5.338574|4.471007|3.409739|3.060639|22.462840|37.913623|14.191003|14.037539|36.858105| |2.981037|3.677097|4.277052|3.680568|2.980108|2.753150|20.091918|30.274835|9.784239|8.855280|13.687974|53.358707| |2.464116|2.910919|3.266326|2.936974|2.477696|2.311090|17.347302|24.655385|7.004643|5.384123|7.325126|18.671709|36.858105| |2.368458|2.740019|2.963752|2.677731|2.326367|2.213305|16.382126|21.787159|6.042140|4.473026|5.238622|11.503788|14.342891|36.858105| |2.794992|3.247321|3.396266|2.990457|2.625207|2.554938|17.989088|22.945316|6.662871|4.996579|5.031402|10.159168|7.379324|10.827317|388.023441| |3.400006|4.233969|4.707761|3.916239|3.226918|3.061584|21.173582|29.780866|10.030856|9.162524|8.688392|19.287144|8.268979|7.761701|77.944416|36.858105| |4.407418|5.945559|6.731727|5.055786|4.004629|3.819234|24.667427|35.104831|14.292442|14.070273|8.404995|11.723521|5.501120|5.078846|48.211638|14.692048|53.358707| |2.844938|3.505137|4.373638|3.921929|3.050377|2.704695|20.948201|36.220627|10.978759|7.377542|12.916696|10.172987|5.768872|4.174536|26.592438|5.260178|6.990195|36.858105| |2.438667|2.847709|3.495223|3.433568|2.772222|2.413372|20.210002|34.658783|7.692637|4.930612|6.918948|7.663588|5.182312|3.870011|23.554432|4.197948|5.367873|10.498369|448.794386| |17.735466|8.935465|5.667004|4.946956|5.659403|8.942994|31.770483|27.412592|7.522667|3.649014|2.898093|3.651359|2.264451|2.210087|18.629229|3.068784|5.231467|2.518454|17.442019|0.500000| |8.870978|17.762916|9.002775|5.653441|4.960080|5.639048|27.431900|31.775918|13.109892|6.005975|4.274608|5.158559|3.000291|2.842980|24.230590|4.428131|8.432172|3.496063|22.178947|0.213338|0.500000| |8.897322|5.646545|4.968866|5.648051|8.966020|17.757547|54.741308|31.507965|6.513527|3.164633|2.618067|3.269805|2.063411|1.997682|16.294491|2.653820|4.347674|2.352211|17.204992|0.214599|0.123779|0.500000| |2.241482|2.618425|2.954719|2.710607|2.296273|2.126961|16.369143|23.443561|6.337440|4.591235|6.416055|12.138530|17.817528|8.838103|37.315543|5.795710|5.975199|5.999051|47.143660|0.057320|0.074453|0.053096|0.500000| |2.102192|2.382514|2.543476|2.337776|2.070024|1.980402|14.844952|19.115211|5.076342|3.576912|4.099457|7.891870|8.876754|17.818591|54.620998|5.442744|5.407602|3.497005|27.163316|0.055063|0.068506|0.050269|0.201804|0.500000| |3.025204|3.752663|4.822433|4.346037|3.306406|2.891558|22.508689|40.909849|12.437710|6.975992|9.094641|7.618671|4.405911|3.437269|23.046688|4.462999|6.419131|17.697156|64.806672|0.073580|0.102329|0.069316|0.124476|0.081819|0.500000| |2.550079|3.097266|3.666062|3.266312|2.639167|2.400422|18.348401|28.993888|8.781083|5.760322|8.902787|9.017764|5.729995|4.134137|25.290302|4.701770|6.014159|17.648096|65.380573|0.063981|0.088086|0.058778|0.176507|0.098161|0.300681|0.500000| 2416.645198 -9524.678706 2985.672768 -194.178468 -4316.539208 1898.370134 -2418.169074 2.000631 4068000000000008 43422618C5B1A6D7 42CBA7C439703B2F 41068D0000000005 B7D16C2614EA0800 4275B180C9CA5FFE