Version2.2 2021-02-09T16:40:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[S@](=O)c1cnc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(nc3)C(F)(F)F C16080605 RHF 6-31G(d) (6D,7F) C[S@](=O)c1cnc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(nc3)C(F)(F)F C01[X(C18H11F6N3O1S1)] 114 C1 461 C[S@](=O)c1cnc(nc1c1ccc(cc1)C(F)(F)F)c1ccc(nc1)C(F)(F)F C[S@](=O)c1cnc(nc1c1ccc(cc1)C(F)(F)F)c1ccc(nc1)C(F)(F)F C[S@](=O)c1cnc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(nc3)C(F)(F)F InChIKey=BQAASGZAVGPETJ-LJAQVGFWSA-N InChI=1S/C18H11F6N3OS/c1-29(28)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3/t29-/m0/s1 InChI=1/C18H11F6N3OS/c1-29(28)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3/t29-/m0/s1 C[S@](=O)c1cnc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(nc3)C(F)(F)F C01[X(C18H11F6N3O1S1)] 114 C01 461 C[S@](=O)c1cnc(nc1c1ccc(cc1)C(F)(F)F)c1ccc(nc1)C(F)(F)F C[S@]([O])[C]1[CH][N][C]([N][C]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)[C]1[CH][CH][C]([N][CH]1)C(F)(F)F C[S@]([O])[C]1[CH][N][C]([N][C]1[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)[C]3[CH][CH][C]([N][CH]3)C(F)(F)F InChIKey=BQAASGZAVGPETJ-LJAQVGFWSA-N InChI=1S/C18H11F6N3OS/c1-29(28)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3/t29-/m0/s1 InChI=1/C18H11F6N3OS/c1-29(28)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3/t29-/m0/s1 2817.1376504928 -1920.3769092 1-A 18636.9947 109 352 461 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09162 -26.35142 -26.34951 -26.34498 -26.34182 -26.33445 -26.33433 -20.52861 -15.60032 -15.59759 -15.59012 -11.51758 -11.50463 -11.35496 -11.34629 -11.32257 -11.30785 -11.29578 -11.29131 -11.28796 -11.28430 -11.27882 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431.05270 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 8.7432 19.4182 26.5570 30.9181 45.5893 53.3533 55.4905 72.6420 88.0910 95.6894 126.8136 157.2941 169.0929 183.0818 202.6364 229.0254 233.9819 240.5424 271.7805 288.2373 313.9120 342.4840 390.3819 392.8577 417.2632 433.2202 440.9171 449.7750 455.3825 458.8930 473.3469 493.9432 527.0484 544.7222 569.8996 580.2573 614.3557 631.1258 636.4159 654.2354 679.8032 695.3333 696.8800 720.7143 767.1647 777.3201 788.5984 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5.1869 4.4462 10.7966 9.2431 5.2554 5.3178 7.1611 1.2561 1.7704 1.5608 1.5512 1.3279 1.3888 1.4480 3.8733 1.3822 4.1406 1.4831 1.5918 3.7998 5.2521 7.4489 3.9074 5.0262 2.1607 4.1854 3.8874 2.3914 3.2707 3.0101 1.1525 12.5089 5.4403 12.6836 3.6711 4.2522 2.5714 1.4155 1.3672 5.0108 4.0593 1.2071 4.1919 3.5972 3.3748 1.0550 3.4047 1.0719 3.2448 2.7738 8.4582 6.4052 7.2576 7.1902 6.1274 5.5487 1.0304 1.1066 1.1081 1.0901 1.0904 1.0962 1.0959 1.0912 1.0938 1.0930 1.0965 0.0008 0.0027 0.0050 0.0042 0.0065 0.0075 0.0085 0.0243 0.0324 0.0436 0.0859 0.1536 0.0986 0.2056 0.2264 0.0507 0.2448 0.0816 0.3310 0.3498 0.4812 0.3524 0.5262 0.7372 0.9281 0.9725 0.9348 0.6571 0.4339 0.4624 0.8156 1.1893 0.8255 1.0984 1.1566 1.5646 2.0638 2.8176 2.2927 1.0754 1.0073 1.7593 2.4931 2.9668 2.5299 2.1606 3.5946 1.9124 1.8566 4.5863 4.1311 2.3872 2.6624 3.7169 0.6823 0.9826 0.8913 1.0464 0.9209 0.9942 1.0396 2.8276 1.0116 3.0800 1.1313 1.2215 2.9321 4.1080 6.0199 3.2326 4.2148 1.8341 3.6407 3.3983 2.2301 3.1807 2.9963 1.1757 13.5298 6.0636 14.2012 4.1409 4.8423 3.0970 1.7487 1.7277 6.4655 5.3437 1.6150 5.7923 5.1289 4.8998 1.5824 5.1132 1.6333 5.4270 4.7306 15.0749 11.7981 13.6276 13.6609 12.0103 10.9918 6.3449 7.2295 7.2780 7.3900 7.4076 7.5025 7.5222 7.5134 7.5409 7.5492 7.6137 0.0704 0.4096 0.5380 0.3509 0.2557 4.0075 2.8115 3.2497 0.3622 0.6503 0.9263 0.7284 2.7797 0.7230 1.7652 1.3046 0.1034 0.1606 2.4869 12.3265 2.8860 7.9412 5.7318 0.3794 2.0053 5.1247 2.5938 5.3010 2.9011 1.5032 1.8659 5.7099 4.1224 1.0607 3.0632 38.3301 6.7011 2.6770 5.9209 8.5146 19.0576 2.5579 5.0368 0.3961 6.0605 1.9655 22.4790 5.2396 1.0392 25.1214 6.0098 0.5395 74.4268 31.0237 0.7683 36.1515 21.1394 17.9722 47.7642 0.8023 2.3003 26.7061 3.6872 46.4495 7.3374 12.5916 8.5950 109.7147 10.6235 116.7173 33.3796 10.2494 163.9806 51.1608 4.3984 92.5547 30.7080 1.2434 292.8094 196.9155 285.5095 53.5942 115.6963 30.8069 29.5548 6.3741 563.2091 595.2018 2.8678 19.6647 40.1744 18.0967 2.5029 193.7515 10.8565 31.9152 10.6612 204.9640 128.4771 203.8961 300.5659 23.4800 1.0042 7.6071 3.4001 3.7917 3.4737 2.9445 3.6095 1.6858 0.5382 0.3343 3.4536 1.1394 0.0601 0.6772 1.0321 0.7335 4.3472 4.5675 2.9132 0.4019 0.9736 1.5146 1.2837 1.2645 1.4160 2.3430 1.5367 1.5323 1.2151 2.6309 1.0771 1.0472 1.6280 0.7131 1.8618 0.3780 1.0379 2.4986 0.4600 1.2824 1.5122 1.5892 1.7876 1.7411 2.3792 0.8912 0.9852 5.6546 2.2094 0.1814 0.5486 0.2548 1.4988 6.2666 9.1239 1.0174 18.9545 12.7138 3.1810 1.0111 2.0947 9.6350 35.0159 1.7057 4.3387 14.0533 2.9663 0.5201 1.0806 6.8927 2.9740 1.0884 4.0503 0.5463 0.7003 1.7823 2.6813 3.4922 30.0542 25.8776 0.5379 3.2529 14.8041 3.0483 22.9413 24.5311 30.4207 2.3047 9.3629 4.2268 2.7382 1.4531 3.0608 39.5760 7.6587 74.2232 10.2898 4.3336 4.6040 2.6820 0.8108 94.5156 65.6315 44.4425 9.7521 114.7070 25.6772 64.1294 14.2204 122.4731 51.1021 172.7196 181.8929 524.7184 147.9024 116.9525 129.4057 34.4328 38.4295 46.2362 76.0903 130.5329 49.0841 64.4736 44.4492 124.8595 0.7498 0.7498 0.7465 0.7487 0.7497 0.7318 0.6871 0.6654 0.7190 0.7245 0.7462 0.6705 0.5452 0.1256 0.2303 0.7456 0.6136 0.7500 0.7467 0.2663 0.6756 0.6406 0.5054 0.6510 0.7389 0.7497 0.7194 0.2646 0.5691 0.6766 0.4466 0.3318 0.2239 0.6842 0.6447 0.2996 0.3809 0.6542 0.5818 0.7317 0.6398 0.7484 0.7385 0.5121 0.0870 0.4758 0.3270 0.3416 0.4634 0.0757 0.0333 0.4896 0.6107 0.2802 0.4958 0.3296 0.7415 0.7342 0.6430 0.5610 0.7448 0.1848 0.2713 0.6238 0.6920 0.6410 0.2163 0.1586 0.3401 0.6500 0.7438 0.1857 0.3364 0.5541 0.2482 0.7018 0.7408 0.1841 0.7284 0.4125 0.7278 0.1599 0.2165 0.2739 0.2184 0.3225 0.0370 0.6653 0.4047 0.1983 0.1939 0.2007 0.6530 0.5259 0.7499 0.3616 0.6711 0.2083 0.4666 0.4275 0.5004 0.3779 0.4156 0.0471 0.6327 0.7426 0.6528 0.7471 0.1597 0.1767 0.7496 0.2555 0.2984 0.1835 0.8570 0.8570 0.8548 0.8563 0.8569 0.8451 0.8146 0.7991 0.8366 0.8402 0.8547 0.8028 0.7056 0.2232 0.3744 0.8543 0.7605 0.8571 0.8550 0.4206 0.8064 0.7810 0.6715 0.7886 0.8499 0.8569 0.8368 0.4184 0.7254 0.8071 0.6174 0.4983 0.3659 0.8125 0.7840 0.4610 0.5516 0.7909 0.7356 0.8450 0.7803 0.8561 0.8496 0.6774 0.1601 0.6448 0.4929 0.5092 0.6333 0.1407 0.0644 0.6574 0.7583 0.4377 0.6629 0.4958 0.8515 0.8468 0.7827 0.7188 0.8538 0.3119 0.4268 0.7683 0.8180 0.7812 0.3557 0.2737 0.5076 0.7878 0.8531 0.3133 0.5034 0.7131 0.3978 0.8247 0.8511 0.3110 0.8429 0.5840 0.8425 0.2757 0.3560 0.4301 0.3585 0.4877 0.0714 0.7990 0.5763 0.3310 0.3248 0.3343 0.7901 0.6893 0.8571 0.5311 0.8032 0.3447 0.6363 0.5989 0.6671 0.5485 0.5871 0.0899 0.7750 0.8523 0.7899 0.8553 0.2754 0.3004 0.8569 0.4070 0.4596 0.3101 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 16 8 6 6 7 6 7 6 6 6 6 6 6 6 6 9 9 9 6 6 6 6 7 6 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8714.3649 28624.3096 36006.5159 0.99999 0.00357 0.00158 -0.00358 0.99998 0.00534 -0.00156 -0.00535 0.99998 1 0.00994 0.00303 0.00241 0.20710 0.06305 0.05012 12.58 27.94 38.21 44.48 65.59 76.76 79.84 104.52 126.74 137.68 182.46 226.31 243.29 263.41 291.55 329.52 336.65 346.09 391.03 414.71 451.65 492.76 561.67 565.23 600.35 623.31 634.38 647.13 655.19 660.24 681.04 710.67 758.31 783.73 819.96 834.86 883.92 908.05 915.66 941.30 978.09 1000.43 1002.65 1036.95 1103.78 1118.39 1134.62 1138.17 1211.27 1221.67 1253.12 1263.30 1326.30 1350.42 1381.44 1396.40 1416.46 1539.52 1560.98 1585.91 1588.24 1601.52 1603.56 1616.64 1637.11 1642.00 1646.56 1657.74 1685.06 1704.92 1716.47 1726.94 1748.20 1752.55 1810.11 1848.47 1870.11 1893.21 1949.41 1978.89 1983.39 1990.74 2000.26 2057.10 2083.33 2107.07 2129.18 2150.62 2168.09 2203.38 2238.20 2258.56 2295.66 2297.07 2313.82 2424.11 2447.89 2502.40 2543.94 2568.52 2583.68 2624.27 2638.19 4651.42 4791.04 4803.84 4880.52 4885.65 4903.75 4910.91 4918.46 4921.70 4926.23 4939.18 0.290885 0.314172 0.315116 0.232365 -1920.086024 -1920.062737 -1920.061793 -1920.144544 2.775482D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE C[S@](=O)c1cnc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(nc3)C(F)(F)F C16080605 RHF 6-31G(d) (6D,10F) C1 431.052703 |X|Y|Z| 118.017703 64.977034 22.063172 55.308473 18 6 7 15 3 |36.858105| |10.594300|388.023441| |7.240891|91.183804|73.516695| |6.995585|75.329407|12.953810|36.858105| |5.272082|49.605721|11.944190|13.738512|36.858105| |4.044540|33.998802|8.179764|8.031991|14.468056|53.358707| |3.778395|30.406140|6.791082|7.158601|8.475164|19.616021|36.858105| |4.181816|33.385628|6.833606|8.089071|7.114196|11.053620|14.413038|53.358707| |5.546912|47.494133|8.578027|13.667134|8.063522|9.535829|8.372454|19.614932|36.858105| |5.245837|41.034084|7.225358|7.464858|5.045865|6.160081|5.272486|10.876657|12.754098|36.858105| |4.469869|30.626924|5.817230|5.210802|3.995369|5.180625|4.547802|8.907168|7.654997|13.681276|36.858105| |3.772445|25.507173|4.996823|3.923857|3.143791|4.075111|3.440716|6.121006|5.061729|7.918645|13.799707|36.858105| |3.596753|25.449085|4.978905|3.663494|2.926463|3.714796|3.036968|5.221193|4.461601|6.861088|7.948925|13.724839|36.858105| |3.947401|30.405797|5.758651|4.226734|3.264770|4.024648|3.224057|5.540893|5.032578|7.915830|6.875711|7.933529|13.775714|36.858105| |4.788812|40.636690|7.152299|6.010673|4.260696|5.083195|4.081722|7.358342|7.573649|13.723055|7.937972|6.876633|7.949566|13.747701|36.858105| |2.932432|20.414817|4.180078|2.854926|2.381441|3.056330|2.457050|4.026982|3.299332|4.450306|5.052756|7.623097|12.660319|7.600729|5.041367|36.858105| |2.563351|17.726222|3.711382|2.558491|2.188509|2.873570|2.339867|3.800102|2.983716|3.860876|4.604950|6.837186|8.136077|5.373083|4.064068|14.405230|97.533100| |2.648882|19.143924|3.989658|2.634251|2.225435|2.851814|2.264884|3.642614|2.972943|3.852776|4.034560|5.303973|8.123595|6.940794|4.623374|14.413613|20.091147|97.533100| |2.983050|19.903249|4.110686|2.685796|2.254110|2.864294|2.260645|3.631324|2.998496|3.890658|4.379473|6.112783|8.141714|5.884370|4.293725|14.378431|20.158761|20.138066|97.533100| |2.956045|22.810397|5.281858|4.595496|5.289205|10.804766|12.833871|10.803436|5.260533|3.988436|3.740980|2.988398|2.634744|2.716467|3.244510|2.201957|4.842582|4.592127|4.554790|36.858105| |2.618920|20.104134|4.877983|3.803201|4.615078|9.222435|7.617999|7.066499|3.990772|3.149146|2.964827|2.463976|2.219561|2.292994|2.680139|1.901535|4.188018|4.009967|3.986544|13.751363|36.858105| |2.218296|16.719327|4.066671|2.998581|3.455888|6.179192|5.062818|5.413023|3.178320|2.659674|2.577764|2.207481|1.996026|2.033204|2.311181|1.743825|3.894411|3.692603|3.659549|7.969733|13.750474|36.858105| |2.102710|15.676901|3.732747|2.782333|3.052700|5.225557|4.550186|5.278273|3.065489|2.658529|2.648108|2.291775|2.053705|2.059201|2.305362|1.803241|4.086125|3.806240|3.753534|7.047679|8.052182|13.812996|36.858105| |2.250486|16.748250|3.884590|3.023759|3.201301|5.421262|5.105022|6.280258|3.495574|3.069861|3.115652|2.664501|2.345890|2.327586|2.609179|2.035790|4.646236|4.259931|4.184181|7.990649|6.896454|7.997299|14.435827|53.358707| |2.647835|19.954637|4.533702|3.804456|4.006539|7.049907|7.595026|9.209873|4.605028|3.853127|3.838019|3.128419|2.712441|2.719052|3.145671|2.285337|5.142012|4.741143|4.665886|13.651450|8.005549|7.028300|8.429355|19.736345|36.858105| |1.808446|13.347942|3.201050|2.280535|2.459413|4.014285|3.345126|4.074169|2.481049|2.228035|2.248015|2.003849|1.814556|1.804796|1.976301|1.626493|3.722129|3.454424|3.401528|4.522139|5.047044|7.545967|12.602669|10.881236|5.281994|36.858105| |1.701768|12.689522|3.032166|2.144521|2.277622|3.647340|3.040263|3.808214|2.347126|2.146476|2.160127|1.952832|1.788462|1.781953|1.934148|1.614408|3.711880|3.458578|3.352023|3.944102|4.178010|5.569508|8.140947|9.212395|4.702766|14.451730|97.533100| |1.758986|12.723324|3.032412|2.148447|2.278791|3.645042|3.042565|3.815738|2.350683|2.149855|2.219659|1.997535|1.791431|1.754936|1.899267|1.618080|3.738521|3.411662|3.400045|3.946422|4.180103|5.571653|8.142149|9.210531|4.703529|14.447728|20.132582|97.533100| |1.701864|12.569692|3.066168|2.115459|2.316077|3.752399|2.994153|3.593857|2.242247|2.004896|2.000841|1.793165|1.641218|1.643863|1.798948|1.480059|3.365870|3.160420|3.121215|3.889162|4.643398|7.008316|8.123247|7.367978|4.138140|14.379074|20.118462|20.118274|97.533100| |17.609290|56.835261|12.141677|6.668716|5.648347|5.939979|3.951535|5.674093|5.196873|4.562497|4.047924|3.374902|3.127947|3.335442|3.993067|2.597215|5.245401|5.284104|5.919875|3.102347|2.790452|2.345422|2.193871|3.159851|2.726013|1.878614|3.930555|4.117626|4.000187|0.500000| |17.612073|56.497601|9.535129|6.526000|4.748878|5.247485|3.819715|6.076502|6.013680|6.330026|5.629868|4.683234|4.324922|4.596231|5.505649|3.414370|6.645959|6.712718|7.852983|3.010737|2.607940|2.226402|2.148162|3.183527|2.767399|1.848136|3.922169|4.076649|3.871411|0.296719|0.500000| |17.601248|57.575012|11.680493|5.172524|4.202671|4.550540|3.122881|4.621685|4.288812|4.250070|3.746176|3.351826|3.306480|3.621152|4.148954|2.799424|5.474499|5.769212|6.573380|2.535207|2.291263|1.976454|1.879393|2.716103|2.302420|1.640553|3.492243|3.600456|3.497143|0.299243|0.298885|0.500000| |5.065922|47.941170|14.395727|8.934747|17.748028|12.649220|5.919181|6.912675|5.694588|4.079136|3.337411|2.737702|2.600011|2.901190|3.653917|2.167024|4.475405|4.605650|4.678986|4.282193|4.029495|3.123407|2.729440|3.796237|3.345835|2.251427|4.699490|4.699695|4.864334|0.154672|0.120070|0.117239|0.500000| |4.212601|27.845717|5.504161|4.947351|4.016847|5.433538|4.937604|9.565309|7.120466|8.912901|17.747483|8.939948|5.652664|4.955988|5.650110|4.115678|8.941110|7.562056|8.344277|4.162620|3.241006|2.817140|2.919528|4.745217|4.353440|2.452164|5.218743|5.513349|4.865194|0.111878|0.144085|0.097479|0.092585|0.500000| 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