Version2.4 2021-04-30T01:47:22Z 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 C[C@]1(CCS(=O)(=O)C1)NC(=O)c2cc(c(n2C)Cl)Cl C32942138 RHF 6-31G(d) (6D,7F) C[C@]1(CCS(=O)(=O)C1)NC(=O)c2cc(c(n2C)Cl)Cl C01[X(C11H14Cl2N2O3S1)] 93 C1 325 Clc1c(Cl)cc(n1C)C(=O)N[C@]1(C)CCS(=O)(=O)C1 Clc1c(Cl)cc(n1C)C(=O)N[C@]1(C)CCS(=O)(=O)C1 Cn1c(Cl)c(Cl)cc1C(=O)N[C@]2(C)CC[S](=O)(=O)C2 InChIKey=BFHDSXMONMEKEQ-LLVKDONJSA-N InChI=1S/C11H14Cl2N2O3S/c1-11(3-4-19(17,18)6-11)14-10(16)8-5-7(12)9(13)15(8)2/h5H,3-4,6H2,1-2H3,(H,14,16)/t11-/m1/s1 InChI=1/C11H14Cl2N2O3S/c1-11(3-4-19(17,18)6-11)14-10(16)8-5-7(12)9(13)15(8)2/h5H,3-4,6H2,1-2H3,(H,14,16)/t11-/m1/s1/f/h14H C[C@]1(CCS(=O)(=O)C1)NC(=O)c2cc(c(n2C)Cl)Cl C01[X(C11H14Cl2N2O3S1)] 93 C01 325 Clc1c(Cl)cc(n1C)C(=O)N[C@]1(C)CCS(=O)(=O)C1 O=C([C]1[CH][C]([C]([N]1C)Cl)Cl)N[C@]1(C)CCS(=O)(=O)C1 CN1[C](Cl)[C](Cl)[CH][C]1C(=O)N[C@]2(C)CC[S](=O)(=O)C2 InChIKey=BFHDSXMONMEKEQ-LLVKDONJSA-N InChI=1S/C11H14Cl2N2O3S/c1-11(3-4-19(17,18)6-11)14-10(16)8-5-7(12)9(13)15(8)2/h5H,3-4,6H2,1-2H3,(H,14,16)/t11-/m1/s1 InChI=1/C11H14Cl2N2O3S/c1-11(3-4-19(17,18)6-11)14-10(16)8-5-7(12)9(13)15(8)2/h5H,3-4,6H2,1-2H3,(H,14,16)/t11-/m1/s1/f/h14H 1935.8280013268 -2074.5859483 1-A 8228.8387 84 241 325 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85663 -104.83753 -92.17834 -20.55460 -20.54680 -20.54661 -15.65448 -15.61424 -11.38562 -11.34428 -11.32418 -11.29897 -11.29119 -11.27949 -11.27948 -11.27644 -11.26973 -11.25614 -11.24108 -10.58986 -10.57037 -9.15647 -8.05939 -8.05581 -8.05574 -8.03990 -8.03642 -8.03633 -6.84225 -6.84132 -6.84117 -1.45806 -1.42534 -1.35663 -1.34022 -1.27793 -1.17878 -1.16087 -1.15021 -1.08908 -1.05607 -1.01784 -1.00184 -0.95861 -0.93824 -0.87748 -0.82712 -0.81918 -0.79355 -0.77369 -0.74272 -0.71256 -0.69168 -0.67895 -0.67398 -0.66493 -0.64448 -0.64083 -0.63394 -0.62796 -0.62022 -0.61009 -0.60042 -0.59477 -0.58609 -0.58203 -0.57450 -0.56365 -0.55777 -0.55245 -0.54270 -0.51317 -0.50090 -0.49351 -0.48611 -0.48441 -0.48257 -0.46447 -0.46106 -0.44502 -0.43115 -0.41506 -0.36463 -0.32322 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10915 0.16942 0.18518 0.19213 0.20091 0.22375 0.23098 0.24086 0.24793 0.25189 0.25698 0.26647 0.26850 0.27511 0.29117 0.29782 0.30650 0.31545 0.31589 0.32321 0.32656 0.33324 0.33880 0.35887 0.36928 0.37843 0.39249 0.41186 0.41758 0.43175 0.44215 0.44663 0.49856 0.50002 0.52218 0.53450 0.56116 0.57339 0.57685 0.58071 0.59276 0.60832 0.61752 0.62841 0.64805 0.65397 0.66901 0.67347 0.67999 0.69708 0.70921 0.71164 0.72743 0.73790 0.74923 0.76928 0.77452 0.77971 0.78498 0.79574 0.82720 0.82985 0.84993 0.86575 0.87769 0.88025 0.89428 0.89788 0.91254 0.92417 0.94209 0.95597 0.97096 0.97405 0.98880 1.00869 1.03207 1.03461 1.05350 1.05584 1.06782 1.07235 1.07946 1.08377 1.09716 1.10543 1.11145 1.11378 1.12141 1.12691 1.13181 1.13464 1.13893 1.13921 1.14418 1.15804 1.16186 1.17557 1.18132 1.18683 1.18869 1.20509 1.20642 1.21951 1.22485 1.23145 1.24549 1.25010 1.26702 1.27582 1.27916 1.29326 1.30597 1.31728 1.33004 1.34734 1.38392 1.41399 1.41527 1.43075 1.45418 1.45862 1.47903 1.48746 1.49986 1.53478 1.55352 1.57260 1.57578 1.58459 1.59075 1.59634 1.62182 1.63401 1.65789 1.67387 1.68152 1.68840 1.73959 1.77023 1.77664 1.78591 1.80828 1.81741 1.83642 1.90350 1.91529 1.98942 1.99466 2.02273 2.05173 2.06862 2.07648 2.09391 2.09769 2.11762 2.12743 2.13151 2.13728 2.15301 2.16230 2.17643 2.18194 2.18848 2.20544 2.23048 2.23720 2.24870 2.26078 2.28255 2.29989 2.31791 2.34317 2.35458 2.36483 2.38715 2.39329 2.40405 2.42382 2.44260 2.45907 2.48293 2.50731 2.51385 2.52780 2.54337 2.55406 2.56331 2.57574 2.58112 2.59506 2.60951 2.61832 2.64636 2.66078 2.67608 2.70077 2.72789 2.74240 2.77742 2.79520 2.81953 2.84721 2.87198 2.91543 2.96457 2.97874 3.02871 3.06427 3.08255 3.09789 3.10853 3.13960 3.14512 3.15501 3.24415 3.25951 3.32226 3.34836 3.41876 3.61000 3.65976 4.27246 4.38649 4.39466 4.43710 4.44333 4.50740 4.56534 4.60258 4.62355 4.66723 4.68356 4.72338 4.74310 4.76878 4.89016 4.92155 4.94192 5.10800 5.15771 11.76529 -0.3022 -3.8703 6.2638 7.3692 |XX|YY|ZZ|XY|XZ|YZ| -148.8563 -133.1183 -134.7313 -1.1422 20.3741 6.6184 |XX|YY|ZZ|XY|XZ|YZ| -9.9543 5.7837 4.1706 -1.1422 20.3741 6.6184 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -72.4092 -4.3068 2.0579 -8.5739 -75.4182 56.5483 -2.0274 -7.5969 12.6412 21.0822 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115.1644 69.1963 40.3308 67.0904 37.5911 34.9630 56.8765 21.4648 0.7344 0.7480 0.7299 0.7496 0.6951 0.5933 0.7499 0.7479 0.5379 0.7494 0.6135 0.2138 0.6687 0.6735 0.1789 0.6624 0.4121 0.6788 0.2349 0.3724 0.4533 0.4346 0.4028 0.3838 0.1898 0.4157 0.7160 0.6672 0.4273 0.4211 0.2053 0.7352 0.6732 0.0281 0.1245 0.0153 0.7183 0.7278 0.6785 0.7206 0.1855 0.7327 0.5534 0.3722 0.3991 0.2755 0.6460 0.7492 0.3247 0.4300 0.7180 0.5305 0.6803 0.7453 0.5552 0.7492 0.3147 0.5336 0.6850 0.6996 0.6845 0.7347 0.6301 0.6335 0.3823 0.2407 0.2473 0.3654 0.7494 0.7385 0.5929 0.5939 0.7267 0.6485 0.7494 0.5943 0.3208 0.6019 0.2217 0.0366 0.1229 0.0522 0.4839 0.5911 0.0579 0.3729 0.7380 0.7024 0.6497 0.6743 0.5904 0.2915 0.1333 0.8469 0.8558 0.8439 0.8569 0.8202 0.7448 0.8571 0.8558 0.6995 0.8568 0.7605 0.3523 0.8015 0.8049 0.3035 0.7969 0.5837 0.8087 0.3805 0.5427 0.6238 0.6059 0.5743 0.5547 0.3190 0.5872 0.8345 0.8004 0.5988 0.5927 0.3406 0.8474 0.8047 0.0546 0.2215 0.0301 0.8361 0.8424 0.8085 0.8376 0.3130 0.8457 0.7125 0.5424 0.5705 0.4320 0.7849 0.8566 0.4903 0.6014 0.8359 0.6932 0.8097 0.8540 0.7140 0.8566 0.4787 0.6958 0.8131 0.8233 0.8127 0.8471 0.7731 0.7756 0.5531 0.3880 0.3965 0.5352 0.8567 0.8496 0.7444 0.7452 0.8417 0.7868 0.8568 0.7456 0.4858 0.7515 0.3630 0.0706 0.2189 0.0992 0.6522 0.7430 0.1095 0.5432 0.8492 0.8252 0.7877 0.8055 0.7425 0.4514 0.2353 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 6 6 6 6 16 8 8 6 7 6 8 6 6 6 6 7 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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 1.00783 3237.5668 12821.2103 14451.6345 0.99993 0.00306 0.01121 -0.00305 0.99999 -0.00092 -0.01121 0.00089 0.99994 1 0.02675 0.00676 0.00599 0.55744 0.14076 0.12488 19.53 37.11 77.76 86.53 117.47 152.69 179.89 218.45 235.47 256.89 304.43 356.33 378.52 386.65 421.24 452.58 476.94 490.40 503.57 561.14 565.24 602.68 653.02 687.44 703.63 706.76 760.50 855.83 885.43 912.91 924.70 1008.57 1060.69 1112.71 1149.13 1197.65 1227.39 1251.38 1344.80 1361.64 1373.81 1448.41 1492.20 1497.40 1555.27 1566.61 1600.28 1688.47 1743.76 1755.94 1776.92 1784.16 1796.13 1816.25 1834.92 1897.75 1950.04 2012.61 2031.52 2036.13 2081.85 2091.77 2101.54 2166.27 2202.52 2251.96 2253.38 2299.37 2320.10 2322.90 2345.68 2351.44 2364.88 2366.62 2380.69 2386.58 2448.55 2511.95 2772.92 4624.84 4655.62 4678.92 4707.56 4716.53 4725.47 4730.94 4774.86 4789.02 4811.31 4851.52 4917.27 4964.68 5591.34 0.270612 0.288626 0.289570 0.221802 -2074.315336 -2074.297322 -2074.296378 -2074.364147 2.272983D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@]1(CCS(=O)(=O)C1)NC(=O)c2cc(c(n2C)Cl)Cl C32942138 RHF 6-31G(d) (6D,10F) C1 324.010220 |X|Y|Z| 37.577446 23.532034 79.138803 41.208999 12 6 7 16 9 2 1 |36.858105| |12.453828|36.858105| |7.503049|12.340955|36.858105| |4.940400|7.637835|12.435964|36.858105| |4.709103|7.107441|7.193728|10.596044|388.023441| |3.867296|5.474040|5.178515|7.190548|94.315722|73.516695| |3.940569|5.131000|5.515734|7.201246|94.193687|13.617003|73.516695| |7.488592|12.373213|7.810604|7.109130|75.431193|12.715539|12.829426|36.858105| |7.689882|13.007401|7.881838|6.456066|41.938896|9.822294|7.433588|7.738172|53.358707| |6.103511|7.620946|5.106488|4.584521|33.723541|8.697370|6.325661|6.218551|19.094669|36.858105| |6.103858|6.681370|4.411013|3.946631|31.340684|7.937939|6.153983|6.282854|11.513534|15.820680|73.516695| |4.269578|5.025957|4.012837|3.841057|27.111744|7.454712|5.282264|4.329354|10.870753|12.835941|14.312135|36.858105| |3.591672|4.354682|3.845913|3.918410|26.392935|7.527560|5.156920|3.814343|8.842079|7.451528|9.425724|13.947561|36.858105| |2.915167|3.325896|3.007461|3.052931|20.888175|5.913188|4.280132|3.006175|6.074294|5.175256|7.440017|8.543896|13.540522|36.858105| |2.915237|3.186483|2.781629|2.735255|19.248987|5.337292|4.003578|2.899999|5.695196|5.250156|8.023513|8.654311|8.571687|14.000580|36.858105| |3.538152|3.834152|3.156605|3.011785|21.604932|5.893861|4.420669|3.440768|7.126430|7.561235|11.496827|13.875913|8.558865|8.583547|14.075656|53.358707| |3.447030|3.487212|2.829753|2.636698|19.316875|5.117619|4.069838|3.193352|5.947451|6.139474|11.310202|7.473436|5.218797|5.259700|7.665488|17.757129|36.858105| |2.380651|2.509527|2.236912|2.196319|15.568373|4.255331|3.349655|2.333323|4.185431|3.676456|6.073116|4.958133|4.882464|6.882036|11.143763|9.663830|6.177726|448.794386| |2.370823|2.677792|2.549941|2.658542|17.929293|5.071335|3.788808|2.470921|4.559453|3.596188|5.443226|4.883304|6.821897|11.088624|6.908945|6.667867|3.651327|44.310691|448.794386| |17.548847|8.836714|6.840282|4.501664|28.274388|6.023813|5.995229|5.472581|9.544841|5.580549|9.317807|4.206851|3.597577|2.954498|2.950867|4.812906|3.427838|19.424217|19.377140|0.500000| |17.630643|8.805857|5.471628|4.104552|30.007116|6.498742|6.342657|6.776654|9.411349|6.565020|13.388196|4.456815|3.572300|2.949933|3.049445|5.197460|3.902248|20.118403|18.959699|0.300808|0.500000| |17.561669|8.803759|6.873967|4.650367|32.065803|6.361501|7.205864|6.848966|7.595485|4.615654|8.429911|3.458673|3.018192|2.513880|2.504636|4.022595|2.913039|16.848751|16.897025|0.300939|0.300736|0.500000| |6.623149|8.703683|17.558190|8.742694|37.509109|7.583957|7.577085|5.587277|9.877085|4.808556|7.172797|4.002710|3.930618|3.096760|2.837187|4.317401|2.816891|18.322544|21.248008|0.196370|0.137282|0.163682|0.500000| |7.138822|8.870067|17.575533|8.841391|44.610719|7.863053|9.936917|6.946425|7.744968|4.152272|6.785565|3.327614|3.166182|2.575250|2.424660|3.718706|2.523916|16.086841|17.878510|0.177584|0.143928|0.215514|0.303263|0.500000| |4.353670|6.472175|8.689581|17.633532|57.471639|12.920252|9.892364|5.788241|9.095810|4.799362|7.001747|4.269570|4.638636|3.508755|3.027058|4.447039|2.763023|19.127588|24.632149|0.114613|0.104123|0.109702|0.215211|0.173325|0.500000| |4.105083|5.566243|8.666428|17.631881|57.211098|10.313228|12.733581|5.456453|6.464345|3.639360|5.758657|3.167703|3.270405|2.655523|2.389459|3.511731|2.294403|15.796639|19.196271|0.106234|0.096147|0.112881|0.195072|0.220043|0.299888|0.500000| |7.151270|8.775918|6.725046|5.895922|57.772131|9.816856|13.040507|17.617332|7.649693|4.770326|8.956537|3.529922|3.147615|2.577353|2.517064|4.004294|2.817149|16.746698|17.413227|0.143613|0.179493|0.214300|0.137491|0.195465|0.130587|0.138932|0.500000| |6.320078|8.645280|5.622656|5.396210|56.892419|12.447507|10.372182|17.676876|9.826741|6.983932|14.132549|4.715988|3.982650|3.162255|3.119599|5.159708|3.568736|20.069385|20.466176|0.133350|0.182830|0.155330|0.124124|0.139560|0.134527|0.120126|0.299450|0.500000| |6.213367|9.017716|7.683794|6.485026|36.785533|8.814759|6.750735|5.831812|26.082989|9.482594|10.943470|7.709097|7.267402|4.834329|4.299626|6.917601|4.078894|25.118617|29.441983|0.176726|0.150930|0.133035|0.229326|0.150736|0.204975|0.134697|0.126921|0.148309|0.500000| |3.591508|4.576986|4.288198|4.629478|29.743960|8.639641|5.683486|4.014390|9.101551|6.501720|8.371739|8.725863|17.807703|8.616451|5.852725|7.949629|4.097454|31.242104|49.380671|0.099364|0.095805|0.084975|0.121997|0.095802|0.163372|0.105885|0.091138|0.112381|0.222630|0.500000| |3.001803|3.064746|2.529490|2.410672|18.071370|4.866122|3.862444|2.927776|5.041919|4.994603|9.574819|5.884833|4.508794|4.734159|6.783426|12.416201|17.624494|50.553997|27.810836|0.081539|0.093956|0.072296|0.069151|0.063423|0.069982|0.058924|0.072547|0.092086|0.095861|0.101237|0.500000| |4.060068|3.978940|3.089438|2.809416|20.897484|5.412649|4.388777|3.634113|6.656164|7.195437|15.196303|7.169826|4.806957|4.451779|5.707316|12.511276|17.754596|36.915427|25.656382|0.109863|0.134205|0.093587|0.084151|0.076855|0.080123|0.067368|0.089066|0.114850|0.120712|0.109349|0.301674|0.500000| |3.192598|3.137688|2.619476|2.414802|17.255974|4.496109|3.692706|2.819866|5.213651|4.950162|8.836401|5.903542|4.535842|4.772283|6.842944|12.407524|17.616568|51.094757|27.992951|0.090939|0.099016|0.075767|0.073838|0.065553|0.070176|0.059101|0.070377|0.085111|0.102665|0.101373|0.300131|0.299267|0.500000| 2072.754840 -8778.336606 2875.762690 -180.595022 -4010.414098 1935.828141 -2074.585958 2.000883 4055FFFFFFFFFFFD 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