Version2.4 2021-04-30T06:30:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)N[C@H](c2ccc(s2)Br)C(=O)OC C41679213 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)N[C@H](c2ccc(s2)Br)C(=O)OC C01[X(C14H14Br1N1O2S1)] 93 C1 332 COC(=O)[C@@H](c1ccc(s1)Br)Nc1cccc(c1)C COC(=O)[C@@H](c1ccc(s1)Br)Nc1cccc(c1)C COC(=O)[C@H](Nc1cccc(C)c1)c2sc(Br)cc2 InChIKey=IBBPMTZRIPTOKR-CYBMUJFWSA-N InChI=1S/C14H14BrNO2S/c1-9-4-3-5-10(8-9)16-13(14(17)18-2)11-6-7-12(15)19-11/h3-8,13,16H,1-2H3/t13-/m1/s1 InChI=1/C14H14BrNO2S/c1-9-4-3-5-10(8-9)16-13(14(17)18-2)11-6-7-12(15)19-11/h3-8,13,16H,1-2H3/t13-/m1/s1 Cc1cccc(c1)N[C@H](c2ccc(s2)Br)C(=O)OC C01[X(C14H14Br1N1O2S1)] 93 C01 332 COC(=O)[C@@H](c1ccc(s1)Br)Nc1cccc(c1)C COC(=O)[C@@H](C1=[CH][CH]=C(S1)Br)N[C]1[CH][CH][CH][C]([CH]1)C COC(=O)[C@H](N[C]1[CH][CH][CH][C](C)[CH]1)c2sc(Br)cc2 InChIKey=IBBPMTZRIPTOKR-CYBMUJFWSA-N InChI=1S/C14H14BrNO2S/c1-9-4-3-5-10(8-9)16-13(14(17)18-2)11-6-7-12(15)19-11/h3-8,13,16H,1-2H3/t13-/m1/s1 InChI=1/C14H14BrNO2S/c1-9-4-3-5-10(8-9)16-13(14(17)18-2)11-6-7-12(15)19-11/h3-8,13,16H,1-2H3/t13-/m1/s1 1863.5285070621 -3709.8689264 1-A 9765.8579 86 246 332 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08218 -91.98804 -64.49382 -58.63323 -58.63128 -58.63120 -20.61999 -20.55916 -15.57496 -11.38419 -11.32300 -11.30172 -11.28984 -11.28587 -11.27635 -11.25568 -11.25447 -11.23935 -11.23126 -11.21926 -11.21878 -11.21715 -11.21248 -9.74221 -8.99791 -7.49182 -7.48239 -7.48224 -6.68038 -6.67938 -6.67759 -3.23091 -3.22632 -3.22622 -3.21527 -3.21527 -1.48503 -1.37896 -1.26046 -1.20131 -1.14413 -1.08227 -1.04279 -1.03601 -1.00215 -0.99477 -0.97082 -0.93488 -0.91873 -0.82813 -0.80392 -0.78314 -0.76236 -0.75644 -0.72423 -0.70633 -0.69504 -0.68502 -0.67882 -0.65478 -0.63642 -0.61466 -0.60177 -0.59034 -0.58238 -0.57496 -0.57176 -0.56206 -0.55172 -0.54600 -0.53791 -0.53621 -0.51874 -0.51285 -0.49790 -0.48821 -0.48105 -0.46783 -0.46329 -0.44308 -0.42396 -0.42030 -0.36179 -0.32960 -0.32648 -0.29095 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10778 0.14756 0.15295 0.16119 0.17863 0.18631 0.22221 0.23159 0.24498 0.25328 0.25563 0.26988 0.28052 0.29518 0.29878 0.30077 0.30791 0.31350 0.32425 0.32615 0.32978 0.35152 0.36606 0.38014 0.39444 0.40565 0.41027 0.41925 0.42537 0.44056 0.45514 0.46595 0.48472 0.50734 0.51876 0.53015 0.54191 0.55841 0.57315 0.58464 0.59742 0.60084 0.62814 0.63674 0.64610 0.65298 0.66123 0.67506 0.70799 0.70991 0.72994 0.73210 0.73926 0.74182 0.75296 0.76417 0.76895 0.77470 0.78408 0.78980 0.80040 0.80384 0.81144 0.81782 0.82492 0.83598 0.84525 0.85487 0.86450 0.88202 0.88780 0.89583 0.90647 0.90926 0.92695 0.93731 0.94437 0.97222 0.98903 0.99484 1.00727 1.01026 1.01601 1.02451 1.04649 1.05048 1.05595 1.06995 1.09976 1.11035 1.11462 1.11982 1.12564 1.12845 1.13465 1.13634 1.13813 1.15323 1.15940 1.16410 1.17640 1.18871 1.19666 1.19974 1.20938 1.21978 1.22746 1.23638 1.23845 1.25358 1.26389 1.27964 1.29828 1.30970 1.34182 1.35052 1.35495 1.36927 1.38270 1.39339 1.39589 1.41484 1.42294 1.44406 1.46236 1.47341 1.49557 1.51668 1.53163 1.55991 1.57532 1.61028 1.63915 1.65235 1.65920 1.66198 1.71463 1.71966 1.74200 1.75317 1.76798 1.77725 1.78322 1.79423 1.80721 1.83715 1.85133 1.87052 1.89646 1.94218 1.95233 1.99751 2.02138 2.03811 2.06151 2.09346 2.10810 2.11668 2.13957 2.15152 2.16619 2.18402 2.19159 2.20118 2.20756 2.21625 2.24217 2.25374 2.28197 2.30286 2.32273 2.33129 2.35105 2.37859 2.38613 2.40448 2.42076 2.43567 2.45210 2.47469 2.48654 2.49354 2.50818 2.50918 2.53116 2.54050 2.57078 2.58019 2.58648 2.61297 2.61824 2.63916 2.66158 2.66540 2.67161 2.69631 2.70201 2.72356 2.75507 2.78066 2.79399 2.83955 2.86704 2.91497 2.92661 2.96786 2.98025 3.00365 3.02902 3.04821 3.07162 3.10699 3.11532 3.15911 3.16206 3.22426 3.23256 3.28060 3.29277 3.33893 3.35807 3.42098 3.44229 3.55480 3.59678 3.84443 4.34273 4.40316 4.51057 4.51967 4.53840 4.54949 4.56087 4.58211 4.66659 4.67680 4.73513 4.75155 4.80593 4.84098 4.89827 4.99078 5.08947 5.19184 9.26623 74.58149 10.84991 0.6096 1.7667 1.8775 2.6491 |XX|YY|ZZ|XY|XZ|YZ| -126.8441 -118.7595 -131.1639 0.2309 -3.3658 4.1831 |XX|YY|ZZ|XY|XZ|YZ| -1.2549 6.8297 -5.5747 0.2309 -3.3658 4.1831 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -101.0531 43.4863 3.5048 -22.3614 -14.5602 -1.5917 -74.8113 -0.8976 -29.0166 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51.5539 66.8805 75.0196 131.5507 118.2672 83.0043 133.4480 44.9062 0.7470 0.7500 0.7492 0.7495 0.7495 0.7430 0.7496 0.3739 0.5149 0.4019 0.4870 0.6626 0.1040 0.7453 0.6777 0.1938 0.3665 0.6242 0.5668 0.4629 0.3446 0.5990 0.7434 0.7353 0.4609 0.6184 0.3228 0.6157 0.6324 0.1029 0.7499 0.5798 0.7415 0.1614 0.1792 0.3887 0.2400 0.3918 0.7148 0.6506 0.3068 0.1285 0.5314 0.7485 0.1678 0.6347 0.1499 0.7499 0.4138 0.6983 0.3092 0.3196 0.7266 0.3378 0.7486 0.7187 0.4260 0.3586 0.6148 0.3205 0.1867 0.2271 0.7498 0.6906 0.6152 0.4343 0.7386 0.7497 0.7484 0.7227 0.7500 0.7118 0.2907 0.6567 0.4644 0.4143 0.5462 0.5956 0.3906 0.0372 0.0098 0.7491 0.7437 0.1972 0.7470 0.3149 0.7044 0.6811 0.2899 0.1200 0.4449 0.2261 0.1779 0.8552 0.8571 0.8566 0.8568 0.8568 0.8526 0.8569 0.5443 0.6798 0.5734 0.6550 0.7971 0.1883 0.8540 0.8079 0.3247 0.5364 0.7686 0.7235 0.6328 0.5125 0.7492 0.8528 0.8474 0.6309 0.7642 0.4880 0.7622 0.7748 0.1865 0.8571 0.7340 0.8516 0.2780 0.3039 0.5598 0.3871 0.5630 0.8337 0.7883 0.4696 0.2277 0.6940 0.8562 0.2873 0.7765 0.2606 0.8570 0.5853 0.8224 0.4724 0.4843 0.8417 0.5050 0.8562 0.8363 0.5975 0.5279 0.7615 0.4854 0.3147 0.3702 0.8570 0.8170 0.7618 0.6056 0.8496 0.8570 0.8561 0.8391 0.8571 0.8316 0.4505 0.7928 0.6342 0.5859 0.7065 0.7465 0.5618 0.0717 0.0194 0.8565 0.8530 0.3294 0.8552 0.4790 0.8266 0.8103 0.4495 0.2143 0.6158 0.3688 0.3021 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 6 6 6 7 6 1 6 6 6 6 16 35 6 8 8 6 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 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 78.91834 12.00000 15.99491 15.99491 12.00000 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 3516.9390 15785.4638 17686.7820 0.99969 -0.02343 -0.00847 0.02347 0.99971 0.00497 0.00835 -0.00517 0.99995 1 0.02463 0.00549 0.00490 0.51316 0.11433 0.10204 39.13 42.16 48.55 50.86 56.64 69.99 123.62 187.04 204.72 238.89 257.30 289.79 326.29 336.71 344.90 392.19 444.41 502.39 527.86 574.81 596.21 704.77 764.06 779.78 806.87 860.55 901.29 923.80 951.20 1013.49 1054.14 1109.25 1141.11 1195.77 1201.74 1253.40 1317.73 1346.51 1382.49 1412.78 1456.03 1467.64 1485.77 1531.07 1545.35 1580.16 1584.97 1612.81 1646.07 1683.57 1741.08 1773.47 1832.28 1842.19 1867.75 1875.31 1903.61 1917.09 1943.67 1984.76 2050.47 2057.57 2118.43 2144.78 2196.12 2253.75 2277.46 2346.75 2349.30 2356.32 2362.76 2370.35 2373.23 2401.98 2457.06 2556.18 2575.26 2614.27 2898.54 4611.13 4684.49 4686.95 4724.00 4747.68 4806.40 4817.47 4821.19 4829.32 4848.62 4879.15 4889.14 4926.70 5515.08 0.273292 0.291481 0.292425 0.222169 -3709.595634 -3709.577446 -3709.576501 -3709.646758 2.356431D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cccc(c1)N[C@H](c2ccc(s2)Br)C(=O)OC C41679213 RHF 6-31G(d) (6D,10F) C1 338.992862 |X|Y|Z| 40.093357 23.521309 87.211313 43.487948 13 6 7 16 11 1 1 |36.858105| |12.609091|36.858105| |7.557877|13.641715|36.858105| |5.035968|7.946502|13.838200|36.858105| |4.428060|6.824763|7.895818|13.701683|36.858105| |4.996412|7.849452|6.823324|7.935886|13.728933|36.858105| |7.575537|13.806613|7.964066|6.936933|7.944942|13.615388|36.858105| |3.879719|5.177714|4.546782|5.139930|7.765348|13.608564|7.943074|53.358707| |3.062195|3.897021|3.717795|4.420115|6.514863|7.709177|5.123099|18.012603|36.858105| |2.922093|3.736997|3.739782|4.657022|6.957497|6.991589|4.662735|12.556944|17.642225|0.500000| |2.602944|3.120046|2.928113|3.302803|4.345920|5.079697|3.954376|10.677567|12.600551|0.253254|36.858105| |2.309055|2.710820|2.587876|2.906874|3.671756|4.063926|3.299281|7.547674|7.469601|0.202009|14.163307|36.858105| |2.053428|2.334177|2.207705|2.410174|2.915007|3.233477|2.783057|5.700614|5.029542|0.131425|8.184120|13.267399|36.858105| |2.074952|2.332621|2.171001|2.332839|2.802117|3.183722|2.800862|5.654426|4.817210|0.117339|7.720309|8.294850|14.208735|36.858105| |2.421878|2.779323|2.545302|2.744489|3.396089|4.029145|3.461985|7.674132|6.669735|0.142388|10.930293|7.451980|7.421939|11.035691|388.023441| |1.800133|1.962323|1.825310|1.920237|2.222397|2.486734|2.287283|4.136920|3.312094|0.083060|4.425480|4.623408|6.608361|10.171798|43.403888|2539.412838| |2.883245|3.607384|3.539309|4.217187|5.816836|6.160122|4.467982|10.485047|12.438991|0.248092|7.668352|5.259207|4.066891|4.139210|41.792857|103.928015|36.858105| |2.978816|3.646737|3.475685|3.936055|5.075056|5.668657|4.498355|9.081023|7.940015|0.164967|6.005020|4.280499|3.579503|3.847321|40.395944|101.608134|16.046663|73.516695| |2.521328|3.098842|3.184396|3.886769|5.071988|4.763579|3.609694|7.315859|8.051480|0.218950|6.014189|4.790395|3.754779|3.668638|32.983198|94.860620|14.450733|15.265195|73.516695| |2.291891|2.735496|2.835248|3.357563|4.026470|3.763663|3.062966|5.462004|5.157704|0.138181|4.333069|3.642413|3.086690|3.105493|27.146849|85.414128|8.158447|12.775101|23.845974|36.858105| |17.547159|8.849656|6.764900|4.623297|3.968151|4.275459|5.873353|4.641967|2.762813|0.074858|2.385191|2.163237|1.932325|1.930759|15.654761|57.371412|2.572010|4.634495|4.084409|2.091008|0.500000| |17.582720|8.826936|5.565013|4.182613|3.963083|4.739005|7.265434|5.323234|3.042717|0.079115|2.651728|2.346000|2.112804|2.159964|17.968578|64.234940|2.833219|5.263498|4.343775|2.216689|0.301607|0.500000| |17.543763|8.852636|6.697237|4.604855|3.972930|4.297110|5.921712|4.657572|2.801436|0.074110|2.393187|2.121153|1.902026|1.935157|16.084896|57.789493|2.735364|5.115324|4.299550|2.249412|0.302278|0.301677|0.500000| |7.002031|8.869687|17.706208|8.933950|5.626397|4.925324|5.653812|4.924285|3.083700|0.086741|2.515169|2.264907|1.965649|1.933909|15.838688|56.323621|2.990381|5.262888|4.912450|2.528339|0.192709|0.140312|0.189016|0.500000| |4.100482|5.646894|8.956529|17.705244|8.946100|5.654679|4.984161|5.665488|3.848793|0.115992|2.965745|2.673988|2.235417|2.147164|17.600986|60.760732|3.784707|6.221006|6.570197|3.282066|0.108780|0.096099|0.108208|0.215667|0.500000| |3.544056|4.929545|5.648951|8.949090|17.744456|8.850312|5.627915|9.501398|7.213001|0.244703|4.662187|3.994181|3.086822|2.907015|24.728637|77.360333|6.569957|9.285876|11.142383|4.683929|0.090424|0.090202|0.090551|0.124395|0.217811|0.500000| |7.027982|8.948898|5.652951|4.983168|5.656273|8.917697|17.692213|10.017291|4.758076|0.116233|3.946092|3.287315|2.848517|2.930130|25.920019|82.336671|4.118554|7.593043|5.857167|2.829581|0.151892|0.223835|0.153554|0.124141|0.108020|0.123845|0.500000| |3.892990|4.912032|4.099701|4.339540|5.852497|9.492972|7.583516|26.005790|9.314747|0.181783|7.329365|5.122825|4.157929|4.381705|45.182171|110.733753|6.771055|11.944767|8.356235|3.716534|0.093420|0.113630|0.096000|0.092771|0.099243|0.145370|0.229504|0.500000| |2.274685|2.686986|2.621075|2.992583|3.764207|3.981798|3.205392|6.956836|6.691999|0.212883|8.937291|17.741643|8.603806|5.760798|37.674587|128.006609|4.752915|6.774296|8.172374|3.488627|0.059937|0.063393|0.057860|0.063940|0.077513|0.116695|0.086668|0.124930|0.500000| |1.876135|2.106246|2.008648|2.181128|2.579798|2.802425|2.458000|4.721454|4.020804|0.109606|5.707077|8.559588|17.769367|8.927684|37.604272|207.705214|3.359664|5.322284|5.701544|2.711356|0.049573|0.053508|0.048386|0.050238|0.056844|0.075865|0.069677|0.094987|0.201180|0.500000| |2.160684|2.526153|2.555534|2.927803|3.464499|3.398403|2.846645|5.082288|4.719709|0.120902|4.289404|3.590202|3.159010|3.283022|29.037537|91.750389|7.222986|12.710322|16.433972|17.638789|0.054666|0.058869|0.059070|0.063714|0.078528|0.107465|0.074951|0.099852|0.092614|0.076744|0.500000| |2.092943|2.472722|2.604470|3.093819|3.608061|3.287502|2.712918|4.699061|4.364617|0.123990|3.805173|3.384296|2.896376|2.845281|23.564174|79.475732|5.953932|9.168133|16.905919|17.667402|0.053785|0.055988|0.057074|0.065504|0.086432|0.118501|0.069565|0.088161|0.092724|0.072240|0.298494|0.500000| |2.442096|2.926163|3.074082|3.639645|4.240825|3.882897|3.213407|5.338346|4.683273|0.124449|3.804012|3.189504|2.729384|2.769280|24.350478|77.748551|7.221165|12.764765|16.435042|17.640758|0.061391|0.064919|0.067503|0.076355|0.099278|0.133191|0.081357|0.101558|0.085357|0.067103|0.300012|0.298416|0.500000| 3708.430422 -12559.128151 3490.682410 -215.597325 -5575.612644 1863.528641 -3712.084003 2.000985 4037FFFFFFFFFFEF 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