Version2.4 2021-04-30T06:41:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(c1ccccc1N)C(=O)c2cc(ccc2Cl)Br C50014746 RHF 6-31G(d) (6D,7F) CN(c1ccccc1N)C(=O)c2cc(ccc2Cl)Br C01[X(C14H12Br1Cl1N2O1)] 87 C1 328 Brc1ccc(c(c1)C(=O)N(c1ccccc1N)C)Cl Brc1ccc(c(c1)C(=O)N(c1ccccc1N)C)Cl CN(C(=O)c1cc(Br)ccc1Cl)c2ccccc2N InChIKey=DCMFAIIIHQLEIE-UHFFFAOYSA-N InChI=1S/C14H12BrClN2O/c1-18(13-5-3-2-4-12(13)17)14(19)10-8-9(15)6-7-11(10)16/h2-8H,17H2,1H3 InChI=1/C14H12BrClN2O/c1-18(13-5-3-2-4-12(13)17)14(19)10-8-9(15)6-7-11(10)16/h2-8H,17H2,1H3 CN(c1ccccc1N)C(=O)c2cc(ccc2Cl)Br C01[X(C14H12Br1Cl1N2O1)] 87 C01 328 Brc1ccc(c(c1)C(=O)N(c1ccccc1N)C)Cl Br[C]1[CH][CH][C]([C]([CH]1)C(=O)N([C]1[CH][CH][CH][CH][C]1N)C)Cl CN([C]1[CH][CH][CH][CH][C]1N)C(=O)[C]2[CH][C](Br)[CH][CH][C]2Cl InChIKey=DCMFAIIIHQLEIE-UHFFFAOYSA-N InChI=1S/C14H12BrClN2O/c1-18(13-5-3-2-4-12(13)17)14(19)10-8-9(15)6-7-11(10)16/h2-8H,17H2,1H3 InChI=1/C14H12BrClN2O/c1-18(13-5-3-2-4-12(13)17)14(19)10-8-9(15)6-7-11(10)16/h2-8H,17H2,1H3 1860.2514442516 -3750.2775327 1-A 8539.4721 85 243 328 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07749 -104.84338 -64.48896 -58.62848 -58.62659 -58.62647 -20.53696 -15.60229 -15.55601 -11.36754 -11.32724 -11.31656 -11.28100 -11.27550 -11.27234 -11.27206 -11.27064 -11.26615 -11.26331 -11.23536 -11.23476 -11.22516 -11.22249 -10.57667 -9.73729 -8.04607 -8.04268 -8.04265 -7.48663 -7.47764 -7.47762 -3.22560 -3.22123 -3.22123 -3.21080 -3.21079 -1.40813 -1.27019 -1.22266 -1.21314 -1.15260 -1.13106 -1.07316 -1.06106 -1.01689 -0.99280 -0.97298 -0.96209 -0.89836 -0.85228 -0.83401 -0.82501 -0.76232 -0.71835 -0.69932 -0.69681 -0.69572 -0.67938 -0.66760 -0.64308 -0.63313 -0.63047 -0.60113 -0.59539 -0.59227 -0.58208 -0.57841 -0.56514 -0.55649 -0.54545 -0.53051 -0.51301 -0.50810 -0.50365 -0.50079 -0.47168 -0.44953 -0.43977 -0.43144 -0.42323 -0.38972 -0.36911 -0.34235 -0.33428 -0.29997 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09873 0.10660 0.14029 0.15284 0.15893 0.19487 0.20121 0.23450 0.24671 0.25531 0.27577 0.27711 0.29946 0.30581 0.30944 0.31635 0.32123 0.33384 0.34254 0.35041 0.35714 0.37490 0.39266 0.40709 0.42792 0.44049 0.45313 0.46096 0.47900 0.49140 0.50739 0.52616 0.52948 0.54519 0.55720 0.57884 0.58820 0.60144 0.60930 0.62366 0.63195 0.64350 0.65386 0.65638 0.66968 0.68483 0.69042 0.69080 0.71388 0.71895 0.72972 0.74926 0.76325 0.76542 0.77336 0.78464 0.78550 0.79525 0.79949 0.80815 0.81352 0.82465 0.83284 0.84208 0.84552 0.85462 0.86093 0.87524 0.88419 0.90312 0.90473 0.92162 0.94015 0.95297 0.96780 0.97266 0.98148 0.99039 0.99517 1.00671 1.01735 1.03518 1.04163 1.05417 1.07141 1.07588 1.09369 1.10005 1.10529 1.11201 1.11711 1.12650 1.12915 1.13880 1.14556 1.15236 1.16089 1.16883 1.18647 1.19189 1.21050 1.21173 1.21447 1.22611 1.23513 1.24800 1.25942 1.26684 1.27546 1.28697 1.29457 1.31282 1.33899 1.34751 1.36253 1.37397 1.39718 1.41312 1.41616 1.44152 1.44710 1.47359 1.48630 1.49117 1.50322 1.52646 1.56482 1.59954 1.60369 1.62991 1.65602 1.67046 1.67532 1.69236 1.70618 1.72289 1.72426 1.73843 1.76525 1.77161 1.78437 1.78828 1.81853 1.82418 1.83709 1.86091 1.90720 1.95280 2.00636 2.03689 2.05359 2.06895 2.07966 2.08933 2.09535 2.13169 2.14545 2.17893 2.18717 2.19347 2.21722 2.23200 2.23692 2.26971 2.28399 2.28668 2.30090 2.31158 2.32554 2.34443 2.37210 2.39026 2.41639 2.42737 2.43785 2.44147 2.45587 2.45723 2.47624 2.50211 2.51786 2.53318 2.58024 2.58322 2.59492 2.60099 2.61860 2.63246 2.64377 2.65841 2.67334 2.69669 2.77051 2.77529 2.79922 2.83551 2.86404 2.88179 2.91344 2.92523 2.95058 2.97513 2.97710 2.99697 3.03606 3.03980 3.06906 3.10445 3.10735 3.11783 3.12160 3.16543 3.18753 3.19586 3.21310 3.26158 3.38817 3.39541 3.47119 3.52339 3.62012 3.75195 3.85091 4.32034 4.47514 4.48223 4.52485 4.53537 4.54010 4.57756 4.59832 4.61788 4.68389 4.76581 4.76854 4.78911 4.83493 4.85224 4.97177 5.13216 5.21947 9.26699 74.48133 10.84909 0.1057 0.7336 2.4520 2.5616 |XX|YY|ZZ|XY|XZ|YZ| -118.0933 -118.7822 -138.1084 8.2938 -0.4707 3.3863 |XX|YY|ZZ|XY|XZ|YZ| 6.9014 6.2124 -13.1137 8.2938 -0.4707 3.3863 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 70.9611 -63.1513 13.6464 28.4120 -1.8706 -5.8126 55.4445 -7.3753 -8.6889 -5.8655 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -7375.7884 -1880.6232 -422.2890 -45.5336 89.4500 -74.9819 33.7761 -2.8366 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337.98215 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 21.4047 30.2019 68.4350 77.2862 98.9771 111.8907 133.2765 137.8797 165.6409 180.4811 222.1234 254.0057 282.1604 288.0408 341.2155 347.8956 369.0967 381.3807 402.5283 447.2486 504.2995 532.1833 545.9539 554.6696 587.8661 609.7786 630.9291 685.4490 709.4593 748.2864 794.8500 809.8358 822.9833 851.0708 874.9874 877.2350 911.7573 943.8633 946.6868 986.2580 1037.6379 1071.8117 1105.4744 1106.9740 1132.3721 1144.7178 1166.4211 1184.0110 1197.7821 1210.1041 1234.6758 1246.2520 1262.1626 1264.5288 1273.7573 1336.0960 1348.5075 1380.2831 1398.4084 1410.8295 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0.2103 0.8429 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 6 7 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 17 35 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3379.1563 13374.7898 16000.0722 0.99955 0.02990 -0.00206 -0.02987 0.99948 0.01176 0.00241 -0.01170 0.99993 1 0.02563 0.00648 0.00541 0.53408 0.13494 0.11280 30.80 43.45 98.46 111.20 142.41 160.99 191.76 198.38 238.32 259.67 319.59 365.46 405.97 414.43 490.93 500.54 531.05 548.72 579.15 643.49 725.57 765.69 785.51 798.05 845.81 877.34 907.77 986.21 1020.75 1076.62 1143.61 1165.17 1184.09 1224.50 1258.91 1262.15 1311.82 1358.01 1362.07 1419.01 1492.93 1542.10 1590.53 1592.69 1629.23 1646.99 1678.22 1703.53 1723.34 1741.07 1776.42 1793.08 1815.97 1819.37 1832.65 1922.34 1940.20 1985.92 2012.00 2029.87 2101.33 2196.69 2260.20 2336.95 2342.04 2359.90 2362.86 2396.80 2421.71 2526.58 2572.62 2577.27 2590.75 2662.06 2748.97 4656.30 4744.86 4818.94 4819.73 4842.57 4856.05 4879.81 4890.93 4910.45 4913.56 5418.07 5553.63 0.251419 0.268006 0.268950 0.204402 -3750.026114 -3750.009527 -3750.008583 -3750.073131 2.164951D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CN(c1ccccc1N)C(=O)c2cc(ccc2Cl)Br C50014746 RHF 6-31G(d) (6D,10F) C1 337.982152 |X|Y|Z| 40.463347 17.832433 81.147016 38.831275 14 6 7 13 1 |36.858105| |13.069482|53.358707| |7.804222|18.078624|36.858105| |6.110788|10.705986|13.763252|36.858105| |4.376460|7.001806|7.902506|13.765152|36.858105| |3.862645|6.176427|6.883856|7.993645|13.764344|36.858105| |4.190886|6.972145|7.961299|6.922083|7.933812|13.776531|36.858105| |5.609867|10.514853|13.642825|7.901918|6.796688|7.883856|13.686711|36.858105| |5.171305|9.116073|7.860458|5.164143|4.534090|5.147188|7.823498|13.618390|53.358707| |7.655311|19.202207|7.907348|5.604083|4.103831|3.763247|4.276471|6.045701|8.203355|36.858105| |5.317493|11.543251|6.964727|5.123377|4.006308|3.821959|4.440581|6.118641|8.562097|15.832578|73.516695| |6.512172|10.519098|5.024278|4.084507|3.180174|2.922708|3.214983|4.153238|5.878286|12.586414|14.495371|36.858105| |5.004353|7.481855|4.020174|3.283164|2.693528|2.570005|2.880427|3.638596|5.534075|7.696269|11.430825|13.707223|36.858105| |3.974815|5.527632|3.157845|2.713428|2.285992|2.178154|2.388179|2.889062|4.302562|5.068222|7.949194|7.930940|13.814069|36.858105| |3.745037|5.048901|2.917011|2.605388|2.195499|2.052350|2.193871|2.602200|3.721706|4.430419|6.861249|6.828729|7.932221|13.776583|36.858105| |4.251358|5.724793|3.235088|2.951038|2.432940|2.216480|2.328688|2.768807|3.817237|4.977554|7.391555|7.900833|6.892958|7.989321|13.789359|36.858105| |5.631549|8.037985|4.196302|3.742719|2.949138|2.637716|2.782132|3.413803|4.608312|7.426929|9.950114|13.738123|7.979576|6.925657|7.948474|13.756368|36.858105| |5.405735|7.710359|4.370803|4.316836|3.332339|2.827153|2.841668|3.375501|4.248912|6.049207|8.588787|6.978088|4.752981|4.240924|4.784538|7.091267|10.934810|448.794386| |3.024513|4.165629|2.545707|2.212591|1.931699|1.886681|2.080221|2.445213|3.733008|3.594577|6.041589|4.593639|6.707284|10.058208|6.698764|4.607650|4.101529|23.948254|2539.412838| |17.595706|12.468425|7.215075|5.568105|4.291546|3.985117|4.460155|5.925353|7.686330|5.992543|8.192055|5.099603|4.358961|3.542179|3.266079|3.533657|4.364100|33.197962|97.202619|0.500000| |17.672208|12.356839|5.668526|4.641567|3.535102|3.193503|3.469182|4.485441|6.066819|7.291293|8.930853|7.760320|6.025839|4.830495|4.562590|5.170047|6.788934|45.711320|119.113647|0.301745|0.500000| |17.599555|12.336931|6.861266|6.460847|4.591981|3.832390|3.901592|4.847288|5.757153|5.973809|7.944544|5.322427|4.110812|3.454724|3.416946|4.009065|5.189830|46.099378|90.916864|0.300325|0.301437|0.500000| |6.188600|9.959749|8.984107|17.716287|8.908442|5.663923|4.977528|5.643751|5.708883|5.433409|8.466068|4.211072|3.285769|2.763327|2.728866|3.188466|4.094649|41.595116|75.304963|0.145668|0.133804|0.202316|0.500000| |3.740034|5.688717|5.631907|8.909715|17.730268|8.888546|5.638622|4.913313|4.914642|3.471642|6.019050|2.819053|2.404329|2.085083|2.034640|2.265206|2.697869|25.115812|60.358147|0.100956|0.086528|0.112710|0.214327|0.500000| |3.193178|4.917177|4.957359|5.664863|8.912446|17.712673|8.951528|5.630274|5.685074|3.112556|5.666861|2.511315|2.250165|1.942452|1.839869|1.972483|2.300162|19.762874|58.243000|0.091937|0.075479|0.088847|0.124194|0.213800|0.500000| |3.530301|5.646660|5.655850|4.976002|5.646208|8.929265|17.698359|8.930048|9.756055|3.652380|6.871928|2.856873|2.646418|2.223798|2.029299|2.117531|2.475519|19.906586|67.645783|0.105847|0.084152|0.090830|0.107916|0.124052|0.216319|0.500000| |4.103199|6.759854|5.827646|4.317316|4.072581|4.886685|7.555324|9.509041|25.966843|4.652896|8.920660|3.577218|3.478874|2.803662|2.437208|2.468133|2.895855|21.610509|85.961342|0.125098|0.101182|0.097195|0.098919|0.092249|0.115496|0.228479|0.500000| |5.065785|9.504415|7.174533|4.790513|4.081007|4.402227|6.053880|9.541926|25.925417|7.332001|14.996987|5.042200|4.825985|3.595671|3.030550|3.080430|3.759594|26.795874|104.546766|0.143593|0.126850|0.113779|0.112539|0.092455|0.101217|0.154613|0.324309|0.500000| |4.679397|7.220431|4.070684|3.231349|2.698314|2.646693|3.052697|3.899320|6.335425|7.227863|11.888430|8.933834|17.764165|8.940634|5.649401|4.966305|5.670281|31.463979|220.263622|0.119763|0.147617|0.105174|0.086997|0.066197|0.064406|0.079132|0.111101|0.160059|0.500000| |3.146007|4.188734|2.508726|2.280183|1.958780|1.840858|1.954201|2.272903|3.244855|3.546050|5.661768|4.932171|5.646561|8.913137|17.758667|8.926579|5.651846|31.725741|219.548203|0.078138|0.103876|0.081417|0.066275|0.050929|0.046332|0.050674|0.059989|0.072445|0.124275|0.500000| |3.708996|4.909404|2.889442|2.726949|2.282002|2.063710|2.130654|2.477608|3.358620|4.060046|6.208393|5.639366|4.965406|5.667886|8.927788|17.754013|8.940285|54.619009|130.232402|0.086893|0.121008|0.101585|0.083120|0.059998|0.051486|0.053937|0.061052|0.074024|0.107804|0.214844|0.500000| 3748.810874 -12647.974167 3502.175450 -215.755953 -5612.743796 1860.251578 -3752.492218 2.000982 3D1200000000000C 430B208E92944EBD 42946CD7C5B4EFFE 4121320000000000 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