Version2.4 2021-04-30T08:32:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cnc(cc1C(=O)Nc2c(cc(cc2Cl)Br)Cl)F C41038941 RHF 6-31G(d) (6D,7F) c1cnc(cc1C(=O)Nc2c(cc(cc2Cl)Br)Cl)F C01[X(C12H6Br1Cl2F1N2O1)] 69 C1 320 Fc1nccc(c1)C(=O)Nc1c(Cl)cc(cc1Cl)Br Fc1nccc(c1)C(=O)Nc1c(Cl)cc(cc1Cl)Br Fc1cc(ccn1)C(=O)Nc2c(Cl)cc(Br)cc2Cl InChIKey=HNWXYWACMWGFMW-UHFFFAOYSA-N InChI=1S/C12H6BrCl2FN2O/c13-7-4-8(14)11(9(15)5-7)18-12(19)6-1-2-17-10(16)3-6/h1-5H,(H,18,19) InChI=1/C12H6BrCl2FN2O/c13-7-4-8(14)11(9(15)5-7)18-12(19)6-1-2-17-10(16)3-6/h1-5H,(H,18,19)/f/h18H c1cnc(cc1C(=O)Nc2c(cc(cc2Cl)Br)Cl)F C01[X(C12H6Br1Cl2F1N2O1)] 69 C01 320 Fc1nccc(c1)C(=O)Nc1c(Cl)cc(cc1Cl)Br F[C]1[N][CH][CH][C]([CH]1)C(=O)N[C]1[C]([CH][C]([CH][C]1Cl)Br)Cl F[C]1[CH][C]([CH][CH][N]1)C(=O)N[C]2[C](Cl)[CH][C](Br)[CH][C]2Cl InChIKey=HNWXYWACMWGFMW-UHFFFAOYSA-N InChI=1S/C12H6BrCl2FN2O/c13-7-4-8(14)11(9(15)5-7)18-12(19)6-1-2-17-10(16)3-6/h1-5H,(H,18,19) InChI=1/C12H6BrCl2FN2O/c13-7-4-8(14)11(9(15)5-7)18-12(19)6-1-2-17-10(16)3-6/h1-5H,(H,18,19)/f/h18H 1950.8914918775 -4229.9725825 1-A 10293.3101 89 231 320 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08854 -104.85841 -104.84848 -64.49997 -58.63952 -58.63758 -58.63746 -26.32592 -20.56087 -15.62545 -15.59000 -11.38599 -11.37814 -11.34168 -11.33890 -11.33266 -11.32875 -11.30185 -11.29323 -11.28396 -11.28231 -11.26566 -11.26393 -10.59161 -10.58166 -9.74832 -8.06100 -8.05761 -8.05753 -8.05111 -8.04759 -8.04756 -7.49775 -7.48857 -7.48857 -3.23678 -3.23233 -3.23230 -3.22165 -3.22165 -1.65216 -1.43200 -1.30240 -1.29689 -1.22500 -1.18578 -1.14684 -1.13389 -1.07032 -1.06061 -1.02865 -1.00381 -0.93155 -0.89681 -0.86359 -0.85574 -0.82146 -0.79329 -0.75981 -0.73710 -0.72201 -0.71269 -0.70887 -0.68792 -0.65941 -0.64366 -0.64186 -0.63315 -0.62592 -0.61626 -0.59868 -0.59094 -0.56835 -0.56073 -0.55050 -0.54034 -0.52845 -0.50158 -0.48575 -0.47421 -0.46757 -0.45241 -0.44851 -0.43426 -0.43266 -0.41119 -0.36438 -0.36386 -0.35526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06921 0.09324 0.09429 0.12180 0.12698 0.19392 0.21137 0.21675 0.22467 0.25436 0.27874 0.29080 0.30174 0.30872 0.31191 0.34493 0.35560 0.38261 0.38793 0.41444 0.41682 0.41857 0.43220 0.43709 0.45215 0.46804 0.49592 0.52780 0.53832 0.55129 0.56662 0.57087 0.58651 0.59408 0.60806 0.61433 0.62317 0.62792 0.62880 0.63565 0.64107 0.64815 0.65089 0.66984 0.67408 0.68144 0.68725 0.70578 0.71462 0.73084 0.73868 0.76575 0.77203 0.78237 0.78670 0.78911 0.79660 0.80182 0.80968 0.82033 0.82895 0.85856 0.86498 0.87066 0.88553 0.90863 0.91771 0.92179 0.93121 0.94358 0.94529 0.97643 0.98860 0.99139 1.00056 1.01000 1.01704 1.03797 1.04025 1.04878 1.06524 1.06836 1.08188 1.09678 1.10059 1.10932 1.11425 1.11777 1.12909 1.13716 1.14088 1.14908 1.15335 1.16846 1.17617 1.19715 1.21708 1.23874 1.24558 1.25747 1.26525 1.29898 1.29974 1.32485 1.33888 1.34941 1.37412 1.38972 1.39525 1.40427 1.41449 1.43166 1.44335 1.45193 1.46449 1.48647 1.49800 1.51988 1.52937 1.53184 1.59272 1.61126 1.64345 1.67107 1.67774 1.68106 1.68845 1.69134 1.70751 1.72438 1.72863 1.73065 1.75864 1.77550 1.80227 1.81534 1.82791 1.84666 1.87384 1.92246 1.95005 1.97150 2.03069 2.04287 2.04901 2.06018 2.08061 2.08359 2.09396 2.11237 2.12935 2.16031 2.17982 2.19973 2.22448 2.23249 2.24127 2.25024 2.27066 2.28276 2.29980 2.31702 2.36991 2.38182 2.38801 2.40850 2.42190 2.43062 2.44618 2.46732 2.47926 2.51269 2.53060 2.54485 2.57221 2.58350 2.59722 2.61697 2.62476 2.64949 2.70125 2.72214 2.77193 2.80423 2.85683 2.86963 2.88614 2.90800 2.91414 2.94611 2.97359 2.98169 2.99190 3.02679 3.03930 3.05542 3.07913 3.09396 3.09738 3.13044 3.15876 3.23249 3.25532 3.34877 3.42299 3.43858 3.50260 3.51254 3.62029 3.70261 3.83721 4.42991 4.44428 4.45462 4.46596 4.47545 4.51739 4.53250 4.63156 4.64203 4.68678 4.74266 4.75602 4.77477 4.78912 4.92744 5.05865 5.10481 5.77219 9.25615 74.47217 11.55032 -2.4135 -0.4868 -3.6245 4.3817 |XX|YY|ZZ|XY|XZ|YZ| -153.1879 -133.1567 -132.9871 2.0724 -8.5411 -1.9663 |XX|YY|ZZ|XY|XZ|YZ| -13.4107 6.6205 6.7902 2.0724 -8.5411 -1.9663 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -325.7465 -7.5881 3.9553 -47.0209 18.4966 -18.9483 -17.2220 -2.6389 8.5148 -7.7107 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -11317.4685 -1465.2330 -558.1986 125.7816 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56.2250 50.8917 0.7426 0.7498 0.7391 0.6619 0.7230 0.4104 0.5194 0.7156 0.6957 0.6216 0.7292 0.3990 0.7453 0.5690 0.1152 0.2729 0.1628 0.3802 0.7500 0.1890 0.1593 0.5751 0.5647 0.5422 0.5653 0.5040 0.7319 0.2010 0.4686 0.2616 0.4006 0.5184 0.0547 0.3825 0.2338 0.0780 0.2779 0.6854 0.7028 0.7007 0.1395 0.7468 0.1186 0.7269 0.7336 0.6142 0.1411 0.7497 0.3634 0.6451 0.1091 0.3083 0.1921 0.6031 0.1878 0.2744 0.3824 0.2861 0.6901 0.5396 0.6370 0.5981 0.1236 0.5168 0.1433 0.2362 0.3351 0.2688 0.1558 0.8523 0.8570 0.8500 0.7965 0.8393 0.5820 0.6837 0.8342 0.8206 0.7667 0.8434 0.5704 0.8540 0.7253 0.2065 0.4287 0.2800 0.5509 0.8571 0.3179 0.2748 0.7303 0.7218 0.7032 0.7223 0.6702 0.8452 0.3347 0.6382 0.4147 0.5720 0.6828 0.1037 0.5534 0.3791 0.1447 0.4349 0.8133 0.8255 0.8240 0.2448 0.8551 0.2120 0.8419 0.8463 0.7610 0.2474 0.8570 0.5331 0.7843 0.1967 0.4713 0.3223 0.7524 0.3162 0.4306 0.5532 0.4449 0.8166 0.7010 0.7782 0.7485 0.2200 0.6814 0.2506 0.3822 0.5020 0.4238 0.2696 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 6 6 7 6 6 6 6 8 7 6 6 6 6 6 6 17 35 17 9 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 78.91834 34.96885 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2891.2799 18444.8068 19927.5289 1.00000 0.00092 -0.00210 -0.00093 0.99998 -0.00586 0.00210 0.00586 0.99998 1 0.02996 0.00470 0.00435 0.62420 0.09785 0.09057 33.09 37.58 48.47 93.69 150.25 190.17 221.94 236.73 261.11 300.69 328.39 354.93 373.66 491.89 493.21 576.55 617.02 640.35 672.36 703.89 723.15 790.65 859.90 878.12 885.76 915.34 957.39 1045.43 1129.57 1169.79 1179.64 1228.85 1268.46 1309.87 1376.05 1422.49 1452.62 1465.81 1487.90 1516.62 1572.49 1599.25 1706.99 1719.69 1736.41 1754.76 1793.25 1839.16 1929.45 1938.32 2003.91 2056.51 2090.94 2210.99 2270.11 2332.30 2395.65 2419.84 2524.34 2558.07 2568.41 2624.24 2862.25 4871.59 4902.24 4931.89 4932.36 4945.25 5561.98 0.171866 0.187577 0.188521 0.124666 -4229.800716 -4229.785006 -4229.784062 -4229.847916 2.141674D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cnc(cc1C(=O)Nc2c(cc(cc2Cl)Br)Cl)F C41038941 RHF 6-31G(d) (6D,10F) C1 361.902458 |X|Y|Z| 92.928276 34.423462 21.757580 41.134321 14 6 7 12 2 |36.858105| |13.813692|36.858105| |7.996130|14.371492|53.358707| |7.111455|8.512766|20.002808|36.858105| |7.975208|7.033876|10.872085|13.753500|36.858105| |13.671427|8.018560|9.373968|8.093721|13.818701|36.858105| |7.469729|5.030483|6.071949|5.107836|7.712512|12.655319|36.858105| |5.318585|4.047458|5.209790|4.536809|6.717878|8.068196|15.985025|73.516695| |6.536469|4.463456|5.148050|4.015760|5.255412|7.847737|13.903457|15.021261|53.358707| |4.415982|3.357246|4.033252|3.148047|3.938969|5.072647|7.855069|12.238736|18.403822|36.858105| |3.743799|2.946774|3.568257|2.759465|3.358339|4.157945|5.934513|10.381760|10.623682|13.687928|36.858105| |2.950753|2.431648|3.007351|2.320609|2.746366|3.223805|4.248699|7.761652|6.986520|7.870058|13.782631|36.858105| |2.688156|2.253892|2.820193|2.181822|2.559718|2.938863|3.772247|6.839621|6.188678|6.850244|8.000228|13.801210|36.858105| |2.891578|2.411104|3.019531|2.347384|2.774219|3.193677|4.117276|7.242321|6.981757|7.854242|6.884509|7.922428|13.809153|36.858105| |3.627227|2.911218|3.590141|2.807060|3.414435|4.100066|5.610413|9.273712|10.629049|13.698541|8.008975|6.909419|8.022183|13.786304|36.858105| |3.675968|3.036509|3.804392|2.981084|3.563953|4.127633|5.063112|8.036701|8.644266|7.024698|4.775745|4.238189|4.804313|7.100395|10.961245|448.794386| |2.122699|1.842118|2.340561|1.800180|2.054741|2.279889|2.759330|5.060254|4.264498|4.078018|4.615978|6.717832|10.076877|6.720094|4.620861|27.801263|2539.412838| |3.958371|3.122193|3.733618|2.844270|3.405531|4.242681|5.607960|9.839921|8.606506|7.015504|11.001307|7.118295|4.807901|4.235347|4.777165|28.203371|118.007162|448.794386| |4.769101|5.557889|11.674677|14.478151|8.230024|5.365486|3.981492|6.722933|4.400251|2.671638|2.385725|2.060623|1.959975|2.099679|2.448826|20.996487|56.221369|19.593819|97.533100| |17.752678|8.944409|7.765503|5.079781|5.644069|8.809827|6.785747|8.648708|9.614614|4.770271|4.087298|3.171076|2.850269|3.039355|3.817483|29.999347|75.853512|35.256208|8.461675|0.500000| |8.917722|17.728327|12.714866|5.966462|5.036815|5.667804|4.072039|5.985596|5.225623|3.004810|2.689959|2.256218|2.097008|2.227119|2.641016|22.036633|59.140405|23.041739|10.063537|0.214834|0.500000| |5.642442|5.042105|7.767874|8.878195|17.783904|8.869747|7.104345|12.988092|6.558556|3.843974|3.311296|2.756932|2.592344|2.808412|3.407815|28.412858|71.226473|26.396738|16.685733|0.123363|0.109079|0.500000| |7.199587|4.862900|5.402778|4.050772|5.034290|7.486153|9.369107|10.930655|26.046938|9.258480|5.998774|4.354477|4.039707|4.676503|6.924302|53.211063|98.492450|40.835667|7.261161|0.230059|0.117883|0.123329|0.500000| |2.662445|2.235632|2.780254|2.133677|2.485057|2.867034|3.632532|6.729183|5.673815|5.624828|8.939619|17.784543|8.911775|5.641799|4.976167|27.475622|219.811376|54.633975|4.303602|0.079349|0.058158|0.069354|0.100541|0.500000| |2.587268|2.208214|2.798444|2.171935|2.523318|2.831097|3.490927|6.152104|5.672078|5.617108|4.963231|5.639267|8.905756|17.784261|8.930280|54.433211|219.630709|27.461125|4.432279|0.074748|0.057038|0.071307|0.109937|0.124029|0.500000| 4228.130106 -13975.327419 3804.979684 -240.861198 -6183.078827 1950.891632 -4232.187195 2.000960 3D0B000000000008 434B2869FCE19B42 42D3877D1D65D452 4112DFFFFFFFFFFD 37C16C2614EA0801 42304EC24AEE0002