Version2.4 2021-04-29T23:41:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@H]2CC(=NO2)c3ccc(cc3)Br C32935040 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H]2CC(=NO2)c3ccc(cc3)Br C01[X(C16H14Br1N1O1)] 93 C1 328 Cc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)Br Cc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)Br Cc1ccc(cc1)[C@@H]2CC(=NO2)c3ccc(Br)cc3 InChIKey=WKQVRCPIXWLVPD-INIZCTEOSA-N InChI=1S/C16H14BrNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1 InChI=1/C16H14BrNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1 Cc1ccc(cc1)[C@@H]2CC(=NO2)c3ccc(cc3)Br C01[X(C16H14Br1N1O1)] 93 C01 328 Cc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)Br C[C]1[CH][CH][C]([CH][CH]1)[C@H]1ON=C(C1)[C]1[CH][CH][C]([CH][CH]1)Br C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=NO2)[C]3[CH][CH][C](Br)[CH][CH]3 InChIKey=WKQVRCPIXWLVPD-INIZCTEOSA-N InChI=1S/C16H14BrNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1 InChI=1/C16H14BrNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1 1563.4965430917 -3313.1980752 1-A 12296.9984 80 248 328 |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| -490.06903 -64.48054 -58.62003 -58.61818 -58.61807 -20.60248 -15.62618 -11.30627 -11.29844 -11.28722 -11.26467 -11.25832 -11.25595 -11.25419 -11.25182 -11.25145 -11.24212 -11.24020 -11.23597 -11.23200 -11.23099 -11.22957 -11.22477 -9.72888 -7.47812 -7.46930 -7.46929 -3.21704 -3.21278 -3.21274 -3.20254 -3.20253 -1.46372 -1.20300 -1.17319 -1.15958 -1.09202 -1.07025 -1.04323 -1.03211 -1.01733 -0.97952 -0.94459 -0.87384 -0.84893 -0.84572 -0.83343 -0.79398 -0.77245 -0.72644 -0.70835 -0.66876 -0.65751 -0.65029 -0.64161 -0.63561 -0.62350 -0.61106 -0.60085 -0.58757 -0.58047 -0.57954 -0.55759 -0.54849 -0.54223 -0.52923 -0.52300 -0.52063 -0.49667 -0.49218 -0.48644 -0.48192 -0.45507 -0.44720 -0.41610 -0.39298 -0.35730 -0.33712 -0.32389 -0.31760 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08928 0.12506 0.13711 0.14132 0.16554 0.20236 0.23405 0.24147 0.25426 0.26942 0.27739 0.28434 0.29180 0.29875 0.31400 0.31509 0.32574 0.32667 0.33454 0.34257 0.34812 0.36482 0.37173 0.38551 0.39760 0.40479 0.42045 0.45168 0.46011 0.46676 0.48500 0.49109 0.50031 0.50361 0.51312 0.53866 0.54630 0.56721 0.58338 0.63574 0.64059 0.65027 0.66348 0.67017 0.68885 0.68929 0.70145 0.70376 0.72015 0.72649 0.73485 0.74378 0.75407 0.75787 0.76235 0.77730 0.79212 0.79838 0.80473 0.80705 0.80863 0.81622 0.82420 0.82529 0.83152 0.83492 0.83638 0.85889 0.87785 0.89141 0.90110 0.91596 0.92243 0.93837 0.94490 0.95009 0.96016 0.97132 0.97672 0.98493 0.99078 1.00663 1.02738 1.03365 1.03962 1.05939 1.07180 1.09553 1.09782 1.10417 1.10968 1.11324 1.11740 1.12191 1.12500 1.13214 1.14365 1.15050 1.15438 1.16322 1.16921 1.18554 1.19605 1.22025 1.23401 1.23899 1.24554 1.26591 1.26699 1.28264 1.29623 1.29898 1.32548 1.33693 1.35994 1.38415 1.41472 1.42287 1.42744 1.43408 1.45418 1.47576 1.48741 1.48782 1.50817 1.54658 1.55189 1.57573 1.60430 1.64757 1.65793 1.67449 1.68983 1.69334 1.71042 1.72305 1.73460 1.73608 1.74212 1.75851 1.76810 1.77463 1.79619 1.81897 1.82790 1.84851 1.87733 1.90628 1.92099 1.96086 2.03700 2.05863 2.09013 2.09946 2.10617 2.10668 2.12476 2.13297 2.14574 2.15230 2.17695 2.18782 2.21156 2.22259 2.23918 2.25181 2.25565 2.30438 2.31526 2.32799 2.35724 2.36713 2.38336 2.39883 2.40460 2.44316 2.44589 2.45466 2.46520 2.47700 2.48353 2.49525 2.50516 2.51785 2.53613 2.57641 2.58361 2.59780 2.60948 2.62465 2.64267 2.64854 2.66000 2.66182 2.67310 2.71352 2.74167 2.78391 2.79192 2.83307 2.86115 2.89351 2.91716 2.94121 2.95703 2.97188 2.97861 2.99194 3.01389 3.01747 3.03872 3.06093 3.12574 3.13040 3.14121 3.16174 3.18525 3.21151 3.23432 3.25438 3.29150 3.30444 3.38124 3.45086 3.49533 3.62699 3.80177 3.82966 4.29788 4.49270 4.49995 4.52628 4.53379 4.54650 4.58026 4.60835 4.66460 4.69870 4.71309 4.74004 4.76699 4.84107 4.89472 5.03367 5.15215 5.17062 9.27508 74.48481 11.07168 1.8610 -2.8388 1.4404 3.6874 |XX|YY|ZZ|XY|XZ|YZ| -121.5765 -127.8846 -118.5548 -9.8401 1.6783 -1.1270 |XX|YY|ZZ|XY|XZ|YZ| 1.0954 -5.2126 4.1172 -9.8401 1.6783 -1.1270 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -42.3763 -27.2032 -3.2914 -91.3277 -30.9289 -10.1481 -27.7928 -4.1776 0.5190 12.1776 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141.1727 46.9208 91.4948 48.7740 80.3600 109.9385 0.7356 0.7465 0.7356 0.7462 0.6390 0.6499 0.7422 0.1769 0.6983 0.3204 0.5620 0.6693 0.7429 0.6771 0.7483 0.6194 0.4185 0.5636 0.2006 0.4529 0.7267 0.5552 0.7223 0.7471 0.7427 0.6993 0.3369 0.1056 0.6944 0.7205 0.2728 0.0585 0.0616 0.2608 0.5497 0.1916 0.1224 0.7475 0.7383 0.6859 0.7000 0.7403 0.7159 0.2803 0.2523 0.1492 0.3743 0.3295 0.6906 0.2037 0.5398 0.3078 0.3887 0.5024 0.4368 0.5930 0.1207 0.2966 0.1601 0.4907 0.2571 0.5081 0.2638 0.4599 0.2714 0.6961 0.2886 0.4752 0.7405 0.7469 0.6647 0.7470 0.2831 0.4884 0.3482 0.7498 0.4148 0.5074 0.3080 0.0453 0.2730 0.2095 0.7496 0.7498 0.4924 0.7109 0.4542 0.1817 0.5134 0.1858 0.6218 0.1918 0.1611 0.8477 0.8548 0.8477 0.8547 0.7798 0.7878 0.8521 0.3006 0.8224 0.4853 0.7196 0.8019 0.8525 0.8075 0.8560 0.7649 0.5901 0.7209 0.3341 0.6234 0.8417 0.7140 0.8387 0.8552 0.8524 0.8231 0.5041 0.1910 0.8196 0.8376 0.4287 0.1106 0.1161 0.4137 0.7094 0.3215 0.2182 0.8555 0.8494 0.8137 0.8235 0.8508 0.8344 0.4378 0.4030 0.2596 0.5448 0.4957 0.8170 0.3385 0.7011 0.4707 0.5598 0.6688 0.6080 0.7445 0.2154 0.4575 0.2761 0.6584 0.4091 0.6738 0.4174 0.6300 0.4269 0.8208 0.4479 0.6442 0.8509 0.8551 0.7986 0.8552 0.4412 0.6562 0.5166 0.8570 0.5864 0.6732 0.4710 0.0867 0.4289 0.3465 0.8569 0.8570 0.6599 0.8311 0.6247 0.3076 0.6784 0.3134 0.7668 0.3218 0.2776 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 6 1 6 6 7 8 6 6 6 6 6 6 35 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 12.00000 1.00783 12.00000 12.00000 14.00307 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1492.9277 22682.6917 23189.8896 0.99991 -0.01264 -0.00326 0.01258 0.99976 -0.01816 0.00349 0.01812 0.99983 1 0.05802 0.00382 0.00373 1.20886 0.07956 0.07782 25.21 35.42 46.22 48.46 98.26 122.78 156.59 254.92 260.93 331.17 354.53 405.51 474.62 541.39 562.84 588.43 657.52 660.98 696.69 712.00 757.18 852.67 866.75 892.41 996.61 1003.56 1050.40 1124.28 1149.01 1156.68 1224.01 1311.67 1333.99 1360.32 1373.59 1376.82 1383.59 1481.34 1548.90 1560.93 1578.66 1581.67 1587.98 1597.68 1605.43 1614.78 1622.43 1668.64 1689.05 1696.73 1707.64 1724.95 1730.57 1841.29 1853.53 1883.25 1884.63 1893.94 1902.30 1936.43 1995.13 2089.27 2094.88 2134.59 2156.63 2209.31 2242.99 2255.33 2276.07 2348.19 2354.98 2361.67 2409.40 2440.47 2532.17 2554.53 2596.31 2629.12 2740.98 4609.15 4638.06 4647.46 4684.90 4720.00 4724.63 4812.70 4822.87 4844.89 4865.63 4880.12 4889.66 4901.85 4913.19 0.279974 0.295663 0.296607 0.231811 -3312.918101 -3312.902412 -3312.901468 -3312.966264 2.173268D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE Cc1ccc(cc1)[C@@H]2CC(=NO2)c3ccc(cc3)Br C32935040 RHF 6-31G(d) (6D,10F) C1 315.025875 |X|Y|Z| 25.315915 19.711272 106.152931 37.556065 17 6 7 8 15 1 1 |36.858105| |12.608036|36.858105| |7.535722|13.749340|36.858105| |5.004612|7.893572|13.723652|36.858105| |4.409094|6.779934|7.902634|13.765828|36.858105| |5.012991|7.878626|6.901615|7.985070|13.688801|36.858105| |7.550829|13.670055|7.999269|6.920668|7.916520|13.798323|36.858105| |3.268090|4.411583|5.024671|7.594554|12.623483|7.533880|5.018103|36.858105| |3.033117|3.973291|4.763989|7.261822|8.930841|5.641463|4.214844|17.558002|0.500000| |2.879706|3.699385|4.076733|5.489908|7.386801|5.698132|4.165261|12.413753|0.245675|36.858105| |2.463848|3.043410|3.214314|4.042439|5.283169|4.637371|3.494129|8.206432|0.184041|12.636386|36.858105| |2.495446|3.089331|3.212166|4.014292|5.407915|4.908153|3.623558|8.323431|0.186974|8.259249|15.149860|53.358707| |2.935565|3.794477|3.997801|5.259298|7.904988|6.684416|4.536274|13.393778|0.260563|8.192202|8.818827|18.950334|73.516695| |2.110628|2.511386|2.618532|3.132832|3.794870|3.500244|2.824098|5.055585|0.125340|7.170478|12.887569|10.851589|9.478612|36.858105| |1.887837|2.201973|2.265063|2.643384|3.142286|2.987943|2.472506|3.994613|0.102333|4.871109|7.629113|9.091649|8.044023|13.654398|36.858105| |1.684198|1.925685|1.972795|2.250973|2.591522|2.492194|2.130307|3.137301|0.082069|3.760231|5.059175|6.130634|6.064501|7.901489|13.812665|36.858105| |1.646799|1.870885|1.923903|2.179085|2.462798|2.358183|2.044675|2.922130|0.076742|3.613090|4.482079|5.160491|5.371803|6.872046|7.977456|13.740095|36.858105| |1.783775|2.043523|2.119888|2.420966|2.730522|2.577209|2.223310|3.253696|0.084767|4.280835|5.055768|5.401493|5.716886|7.890279|6.868130|7.915962|13.817564|36.858105| |2.032415|2.384996|2.497886|2.934215|3.404644|3.141686|2.623596|4.252377|0.107914|6.218376|7.654029|7.137763|7.299510|13.727134|7.952356|6.882221|7.988763|13.736252|36.858105| |1.425751|1.586766|1.622836|1.797699|1.981839|1.919347|1.711157|2.265200|0.060405|2.671258|3.099044|3.763752|4.135689|4.080194|4.604391|6.691215|10.043234|6.702007|4.603284|2539.412838| |17.549222|8.837305|5.800849|4.261354|3.951387|4.622731|6.809530|3.024350|0.076969|2.764729|2.384858|3.252666|4.881137|2.073675|1.856524|1.668409|1.641596|1.781488|2.017059|48.592420|0.500000| |17.539397|8.842339|5.953240|4.327667|3.959416|4.564138|6.610761|3.022968|0.078539|2.631562|2.312924|3.248608|4.995579|1.989468|1.805803|1.613360|1.565307|1.676241|1.896379|46.349127|0.302284|0.500000| |17.578348|8.835414|7.219854|4.734911|3.945662|4.167023|5.570139|3.019760|0.079940|2.689995|2.292705|3.130020|4.756952|1.983522|1.774962|1.594583|1.568889|1.703068|1.929205|46.528243|0.301733|0.301880|0.500000| |6.971702|8.922820|17.703781|8.934733|5.640355|4.965905|5.665202|4.105921|0.113364|3.476259|2.800922|3.781021|5.947211|2.344634|2.048931|1.809909|1.777986|1.955234|2.268645|51.723883|0.149000|0.154948|0.220888|0.500000| |4.088640|5.635520|8.933949|17.690121|8.919174|5.658420|4.974720|7.040150|0.220217|5.318635|3.924254|5.207511|8.581746|3.090416|2.606435|2.232664|2.173285|2.422127|2.925631|61.174835|0.098605|0.100502|0.112921|0.216832|0.500000| |4.094405|5.624446|4.968310|5.668134|8.912326|17.733882|8.941903|6.977983|0.142550|5.679047|5.092773|7.676003|13.200195|3.824138|3.306340|2.716487|2.526569|2.726050|3.328394|69.246767|0.109192|0.107466|0.095968|0.107768|0.124277|0.500000| |7.015398|8.904227|5.669804|4.974896|5.642501|8.962396|17.693270|4.094402|0.096964|3.571039|3.144999|4.470382|6.997607|2.620448|2.340658|2.040169|1.956024|2.104472|2.441147|56.322020|0.196227|0.185404|0.140674|0.124284|0.107862|0.216671|0.500000| |3.076824|3.959611|4.201607|5.353098|7.142006|6.164868|4.565578|8.678883|0.175618|17.549904|8.870176|8.769070|11.500085|6.267252|4.399379|3.539573|3.498079|4.219352|5.982705|89.462320|0.083870|0.076865|0.078933|0.098394|0.136298|0.171693|0.109494|0.500000| |2.685618|3.367844|3.839613|5.114431|5.964376|4.561319|3.592256|8.701444|0.226060|17.595010|8.754692|8.323943|10.638485|6.432251|4.459693|3.604774|3.592804|4.386061|6.296913|91.472533|0.071515|0.067876|0.071337|0.094388|0.149281|0.121710|0.086096|0.301383|0.500000| |1.893742|2.210321|2.261508|2.637273|3.164081|3.037035|2.500716|4.025922|0.103545|4.532612|7.063557|10.182327|8.709322|8.913496|17.753957|8.951238|5.665835|4.952323|5.657609|130.294762|0.051425|0.050808|0.049251|0.056649|0.071841|0.094646|0.066007|0.112229|0.112512|0.500000| |1.567472|1.774251|1.807745|2.039551|2.326671|2.260403|1.957187|2.762242|0.072998|3.169036|4.115138|5.306078|5.414838|5.627938|8.927611|17.755032|8.914030|5.643513|4.959750|219.905020|0.043127|0.042020|0.041261|0.046304|0.056163|0.068462|0.052499|0.083232|0.084353|0.215285|0.500000| 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