Version2.4 2021-04-30T07:19:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1Br)Cl)NC(=O)c2c(ccc(n2)N)Cl C50700852 RHF 6-31G(d) (6D,7F) c1cc(c(cc1Br)Cl)NC(=O)c2c(ccc(n2)N)Cl C01[X(C12H8Br1Cl2N3O1)] 75 C1 324 Brc1ccc(c(c1)Cl)NC(=O)c1nc(N)ccc1Cl Brc1ccc(c(c1)Cl)NC(=O)c1nc(N)ccc1Cl Nc1ccc(Cl)c(n1)C(=O)Nc2ccc(Br)cc2Cl InChIKey=MEMNFMXFECUFRM-UHFFFAOYSA-N InChI=1S/C12H8BrCl2N3O/c13-6-1-3-9(8(15)5-6)17-12(19)11-7(14)2-4-10(16)18-11/h1-5H,(H2,16,18)(H,17,19) InChI=1/C12H8BrCl2N3O/c13-6-1-3-9(8(15)5-6)17-12(19)11-7(14)2-4-10(16)18-11/h1-5H,(H2,16,18)(H,17,19)/f/h17H,16H2 c1cc(c(cc1Br)Cl)NC(=O)c2c(ccc(n2)N)Cl C01[X(C12H8Br1Cl2N3O1)] 75 C01 324 Brc1ccc(c(c1)Cl)NC(=O)c1nc(N)ccc1Cl Br[C]1[CH][CH][C]([C]([CH]1)Cl)NC(=O)[C]1[N][C]([CH][CH][C]1Cl)N N[C]1[CH][CH][C](Cl)[C]([N]1)C(=O)N[C]2[CH][CH][C](Br)[CH][C]2Cl InChIKey=MEMNFMXFECUFRM-UHFFFAOYSA-N InChI=1S/C12H8BrCl2N3O/c13-6-1-3-9(8(15)5-6)17-12(19)11-7(14)2-4-10(16)18-11/h1-5H,(H2,16,18)(H,17,19) InChI=1/C12H8BrCl2N3O/c13-6-1-3-9(8(15)5-6)17-12(19)11-7(14)2-4-10(16)18-11/h1-5H,(H2,16,18)(H,17,19)/f/h17H,16H2 1919.8481249952 -4186.1608199 1-A 10987.6275 89 235 324 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06701 -104.84193 -104.82891 -64.47845 -58.61797 -58.61611 -58.61598 -20.54758 -15.60844 -15.59344 -15.58722 -11.37457 -11.34569 -11.31505 -11.31370 -11.31359 -11.31160 -11.29987 -11.28498 -11.26423 -11.26414 -11.25527 -11.24426 -10.57528 -10.56193 -9.72674 -8.04462 -8.04145 -8.04126 -8.03141 -8.02789 -8.02777 -7.47602 -7.46717 -7.46708 -3.21498 -3.21069 -3.21062 -3.20033 -3.20033 -1.41920 -1.32607 -1.27903 -1.22790 -1.19516 -1.16534 -1.14100 -1.09776 -1.06743 -1.02538 -1.01775 -0.97936 -0.91647 -0.87833 -0.86413 -0.83170 -0.79956 -0.76995 -0.74907 -0.72858 -0.69369 -0.67390 -0.66277 -0.65275 -0.64535 -0.63133 -0.62770 -0.61689 -0.60121 -0.59595 -0.59277 -0.56403 -0.55850 -0.52932 -0.52104 -0.51367 -0.49418 -0.47447 -0.47148 -0.46851 -0.46456 -0.45696 -0.41508 -0.41376 -0.41246 -0.40769 -0.35164 -0.32761 -0.31038 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06963 0.11453 0.12079 0.13795 0.15625 0.19327 0.21287 0.21871 0.24441 0.25138 0.27625 0.28470 0.30069 0.30922 0.32319 0.34403 0.34908 0.36620 0.37315 0.38725 0.41221 0.43047 0.44224 0.45102 0.45793 0.47115 0.48603 0.49027 0.50914 0.52334 0.55278 0.56494 0.58222 0.59105 0.60533 0.61386 0.62227 0.62712 0.63033 0.63473 0.64947 0.65296 0.65774 0.66637 0.67552 0.68793 0.69223 0.70556 0.72185 0.72669 0.72957 0.73797 0.75708 0.76401 0.77064 0.79366 0.80370 0.81589 0.81776 0.81896 0.82322 0.83679 0.84373 0.85959 0.87135 0.87504 0.88598 0.89115 0.90719 0.93343 0.93509 0.94239 0.94805 0.95445 0.96443 0.99709 1.00685 1.01737 1.02024 1.02325 1.03428 1.04910 1.06048 1.06746 1.09659 1.10228 1.10538 1.11607 1.12201 1.13229 1.13867 1.14063 1.14963 1.15984 1.17049 1.19057 1.19632 1.20143 1.21684 1.22125 1.22504 1.23044 1.25097 1.25423 1.26872 1.28170 1.31216 1.31559 1.33785 1.35434 1.37349 1.37756 1.39168 1.40129 1.41686 1.44745 1.46900 1.47134 1.48143 1.49182 1.50783 1.52456 1.56205 1.57148 1.57919 1.60875 1.61242 1.64987 1.67449 1.68676 1.69262 1.70055 1.71032 1.72172 1.73243 1.75976 1.76161 1.78512 1.80931 1.81613 1.83765 1.84758 1.86356 1.86740 1.88026 1.94521 1.98130 2.02780 2.04917 2.06184 2.07403 2.10236 2.11638 2.13321 2.15892 2.16881 2.18879 2.19555 2.22754 2.23637 2.24711 2.25213 2.26015 2.30647 2.36414 2.37483 2.39041 2.39903 2.42665 2.43212 2.44706 2.45176 2.46062 2.49079 2.49953 2.50791 2.53275 2.54589 2.59465 2.61901 2.62169 2.64430 2.66053 2.69488 2.70836 2.72998 2.75916 2.79783 2.80752 2.85108 2.86593 2.88740 2.93183 2.96092 2.98186 2.98236 2.99511 3.01607 3.04651 3.07296 3.10182 3.11799 3.13162 3.14386 3.17098 3.20357 3.22901 3.25744 3.37209 3.39477 3.45919 3.62438 3.68450 3.76703 3.85278 4.26527 4.43683 4.48026 4.48920 4.50314 4.54208 4.56280 4.61237 4.66445 4.68619 4.70754 4.77023 4.79130 4.82033 4.90422 5.04232 5.06368 5.16404 9.27721 74.48591 10.34051 -4.8806 3.9499 -0.8034 6.3299 |XX|YY|ZZ|XY|XZ|YZ| -110.3105 -131.3608 -139.0817 -17.2794 4.0575 -5.0144 |XX|YY|ZZ|XY|XZ|YZ| 16.6071 -4.4431 -12.1640 -17.2794 4.0575 -5.0144 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -98.1840 32.7255 -1.7904 32.8306 71.6910 -18.8744 49.4434 -4.0574 -15.4623 21.6313 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358.92278 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 10.2168 24.9422 36.0323 59.6152 101.2218 138.0605 147.0905 168.1710 185.3346 191.2471 210.2848 295.8227 325.6858 349.8226 371.7009 380.7029 385.2793 394.6446 451.5503 463.1082 498.4344 505.1458 511.9272 550.4871 571.9067 625.9474 651.8398 692.2898 729.0563 740.9485 744.0561 800.0879 809.8937 822.6659 892.3009 909.4774 934.3914 950.9390 963.3164 1031.2467 1042.2813 1113.3700 1123.9901 1144.2387 1160.7936 1201.2770 1204.3409 1218.4655 1231.8630 1271.0810 1287.3934 1296.9257 1385.6415 1407.4929 1433.5312 1485.6390 1541.1924 1561.1367 1633.7095 1647.4999 1714.6273 1768.5141 1788.3387 1791.8226 1801.0663 1832.6593 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2.4026 2.2272 4.7331 4.3495 6.9056 4.1184 4.0851 4.9026 11.6720 6.7398 8.7625 4.6091 3.4208 23.3481 7.3706 7.4687 7.5070 7.5447 7.7755 8.9941 9.4687 10.0193 0.1268 4.2889 2.7304 1.3731 0.5364 0.7221 0.4501 0.4398 0.1531 0.5533 1.6604 0.5145 2.6642 11.3615 28.5596 32.7711 6.2700 23.8311 24.3297 3.2488 3.6151 5.3099 1.7888 139.7704 211.8836 9.0349 14.8465 2.4181 89.8001 19.7804 15.4984 19.5743 1.3965 45.3014 1.3693 58.2586 54.2944 12.8196 45.3277 10.6349 44.3898 0.1347 2.1049 44.3280 82.8130 25.4441 9.0725 6.1448 14.8676 24.3539 6.5822 137.1100 54.9088 33.5960 208.6678 71.4690 77.7790 59.8505 94.2612 172.0504 765.8851 116.2556 156.8719 184.3582 21.5398 343.0065 217.1660 6.0266 2.1667 5.5572 0.0614 7.0331 55.8627 119.9962 41.7619 0.4240 0.5090 0.6223 0.7190 3.7779 0.1451 0.6923 1.0523 2.1251 3.0226 4.6669 2.1789 0.1895 0.9537 3.2964 1.3878 2.0224 5.3364 0.8798 14.1544 0.7311 0.0721 0.3530 1.7187 3.9182 0.2361 0.5185 6.6833 0.5234 10.1381 6.6066 1.3469 2.2368 0.5371 4.6658 3.0206 2.7961 26.3783 1.6208 1.7485 10.6800 1.2547 1.0986 3.5988 1.9417 22.6446 4.2198 20.6079 6.2961 1.5218 16.3192 4.3762 7.5562 16.1712 52.6042 63.8030 10.7112 34.4143 16.6114 5.6839 22.6183 59.8690 8.0397 271.6091 37.9228 43.1387 108.4284 90.5374 73.8049 152.3160 55.7051 56.6164 128.5366 100.2893 62.4831 0.7440 0.7206 0.6657 0.7467 0.7498 0.7038 0.3334 0.5421 0.7472 0.4687 0.7494 0.1951 0.7371 0.7386 0.2576 0.2679 0.6569 0.7156 0.2793 0.3408 0.7292 0.7485 0.2408 0.6812 0.4896 0.7336 0.5849 0.2142 0.7177 0.2466 0.2490 0.1808 0.7469 0.4940 0.7342 0.2528 0.3037 0.1170 0.5510 0.7500 0.2163 0.7500 0.7475 0.7164 0.1996 0.2258 0.5431 0.5025 0.6636 0.4110 0.2058 0.2341 0.2314 0.1564 0.2256 0.1878 0.2201 0.4955 0.5570 0.1937 0.4151 0.3410 0.3313 0.3699 0.6993 0.7137 0.2371 0.5204 0.3386 0.2035 0.2828 0.1975 0.1432 0.2153 0.7014 0.8532 0.8376 0.7993 0.8550 0.8570 0.8261 0.5001 0.7030 0.8553 0.6382 0.8568 0.3265 0.8486 0.8496 0.4097 0.4226 0.7929 0.8342 0.4366 0.5084 0.8434 0.8561 0.3882 0.8104 0.6573 0.8464 0.7381 0.3528 0.8357 0.3956 0.3987 0.3063 0.8551 0.6613 0.8467 0.4035 0.4659 0.2095 0.7105 0.8571 0.3557 0.8571 0.8555 0.8348 0.3327 0.3684 0.7039 0.6689 0.7978 0.5826 0.3413 0.3794 0.3759 0.2705 0.3681 0.3162 0.3608 0.6626 0.7154 0.3245 0.5867 0.5086 0.4977 0.5401 0.8230 0.8330 0.3833 0.6845 0.5059 0.3382 0.4410 0.3298 0.2506 0.3543 0.8245 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 6 6 6 6 6 6 35 17 7 6 8 6 6 6 6 6 7 7 17 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3319.3536 18509.8374 21790.9124 0.99997 -0.00746 0.00082 0.00746 0.99997 -0.00266 -0.00080 0.00267 1.00000 1 0.02609 0.00468 0.00397 0.54370 0.09750 0.08282 14.70 35.89 51.84 85.77 145.64 198.64 211.63 241.96 266.66 275.16 302.55 425.62 468.59 503.32 534.79 547.75 554.33 567.81 649.68 666.31 717.14 726.79 736.55 792.03 822.85 900.60 937.85 996.05 1048.95 1066.06 1070.53 1151.15 1165.26 1183.63 1283.82 1308.54 1344.38 1368.19 1386.00 1483.73 1499.61 1601.89 1617.17 1646.30 1670.12 1728.37 1732.78 1753.10 1772.38 1828.80 1852.27 1865.99 1993.63 2025.07 2062.53 2137.50 2217.43 2246.13 2350.54 2370.38 2466.97 2544.50 2573.02 2578.03 2591.33 2636.79 2848.53 4871.53 4899.17 4902.93 4922.07 4998.89 5490.13 5557.16 5652.68 0.199104 0.215268 0.216212 0.150881 -4185.961715 -4185.945552 -4185.944608 -4186.009939 2.191212D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1Br)Cl)NC(=O)c2c(ccc(n2)N)Cl C50700852 RHF 6-31G(d) (6D,10F) C1 358.922779 |X|Y|Z| 42.377410 95.281803 10.674579 35.061598 14 6 7 12 2 |36.858105| |13.787954|36.858105| |7.885136|13.653597|36.858105| |6.934666|7.989330|13.644636|36.858105| |7.964678|6.875749|7.840968|13.793100|36.858105| |13.799251|7.952544|6.816507|8.002836|13.819028|36.858105| |6.679722|4.592909|4.061749|4.610412|6.705275|10.050585|2539.412838| |4.237628|4.747170|6.958722|10.891357|7.105598|4.797657|117.845902|448.794386| |5.129644|7.744646|13.653272|7.919958|5.168008|4.547664|106.542959|51.374134|53.358707| |4.341492|6.330052|7.690970|5.143735|3.889518|3.687178|92.108368|35.529017|19.070976|36.858105| |4.542688|6.654283|6.549709|4.446259|3.610444|3.640963|92.509171|29.310099|11.435892|15.946196|73.516695| |3.245843|4.232706|5.067068|3.996737|3.132864|2.912780|76.882861|31.398775|10.806306|12.533050|14.218728|36.858105| |2.757307|3.446224|3.817714|3.128913|2.584667|2.468174|67.589411|24.512855|7.026347|7.444881|11.534600|13.817790|36.858105| |2.324581|2.794929|3.107230|2.687132|2.260369|2.137944|60.020347|22.016043|5.445268|4.999588|7.838289|8.020487|13.602129|36.858105| |2.235002|2.653729|3.041588|2.723471|2.275408|2.105127|59.245856|23.456008|5.324002|4.486459|6.726444|6.976677|7.933490|13.969876|36.858105| |2.499145|3.004884|3.620503|3.275157|2.647296|2.383611|65.715732|29.493771|6.626875|5.232042|7.273804|8.269696|6.965287|8.030568|13.561718|36.858105| |3.014718|3.786808|4.790560|4.107936|3.167298|2.829112|75.226288|35.865235|9.923208|7.926634|9.678273|14.282037|8.047392|6.993950|8.053211|14.546643|53.358707| |2.308738|2.694869|3.262423|3.127098|2.563058|2.265572|63.439422|30.094051|5.612981|4.067214|5.848277|5.388724|4.641208|5.237562|7.879947|13.895264|11.307805|53.358707| |2.689187|3.305282|3.379510|2.752462|2.363448|2.344892|65.443357|20.585562|5.667437|5.873980|11.534091|6.864987|10.989758|7.122632|4.811742|4.264855|6.479408|4.442566|448.794386| |17.755944|8.960383|5.632070|4.986990|5.661853|8.933003|218.897112|27.464342|5.659283|3.774184|7.330866|2.902541|2.547159|2.159949|2.054835|2.250836|3.624389|2.825183|20.602129|0.500000| |8.966321|17.842712|8.935998|5.676332|4.963219|5.669287|130.264022|31.419736|9.601204|6.976939|15.520942|4.490690|3.765746|2.967562|2.732151|3.014007|5.153293|3.589610|30.489526|0.216851|0.500000| |5.654983|4.958170|5.614457|8.953015|17.776924|8.911865|219.231788|54.843288|5.720517|3.276805|5.388737|2.766084|2.318894|2.072818|2.114341|2.455421|3.893764|3.314866|16.966078|0.124270|0.107778|0.500000| |4.265463|5.725996|9.290363|7.475435|4.851442|4.051127|98.688376|61.957072|26.042988|9.560113|10.930344|7.885505|5.032099|4.128489|4.283763|5.767472|12.367585|6.830644|30.700542|0.097802|0.143724|0.115148|0.500000| |2.105953|2.485352|2.689689|2.352085|2.022158|1.936568|55.327811|19.093629|4.517938|4.063611|6.748309|5.690036|8.911266|17.745788|8.985600|5.673237|6.828479|5.725867|55.231189|0.055115|0.073794|0.051822|0.093554|0.500000| |1.989901|2.312838|2.615375|2.398099|2.042949|1.894036|54.269553|20.869656|4.397060|3.581887|5.550933|5.007656|5.631000|8.949692|17.737454|8.811543|7.779379|9.687972|31.843033|0.051199|0.065769|0.053395|0.097916|0.214773|0.500000| |2.072954|2.380714|2.807387|2.710755|2.279799|2.038516|58.164066|25.643700|4.663531|3.435562|5.126002|4.423729|4.075775|4.817206|7.278224|9.382960|8.232335|26.053030|23.976107|0.052345|0.065110|0.060724|0.111283|0.112681|0.212681|0.500000| |2.445962|2.844487|3.529941|3.485453|2.818208|2.437702|67.724704|35.475473|6.005581|4.101465|5.838531|5.065624|4.143718|4.355934|5.822503|9.493532|10.667822|26.026109|24.214523|0.060404|0.075785|0.074883|0.155327|0.099173|0.145406|0.316300|0.500000| 4184.388626 -13807.472019 3752.990804 -238.131250 -6108.223839 1919.848263 -4188.375576 2.000953 BC1A903520000003 433DA1E032BC617F 42C54F0304D80113 41126D4000000000 37BA22391F5F0C00 42304F5537E5FFFF