Version2.4 2021-04-29T21:19:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)Br)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O C00426082 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)Br)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O C01[X(C15H14Br1N1O2)] 93 C1 328 Cc1ccc(c(c1)Br)N1C(=O)[C@H]2[C@H](C1=O)CC=CC2 Cc1ccc(c(c1)Br)N1C(=O)[C@H]2[C@H](C1=O)CC=CC2 Cc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(Br)c1 InChIKey=TYHOSEJEGQSKFW-GHMZBOCLSA-N InChI=1S/C15H14BrNO2/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-3,6-8,10-11H,4-5H2,1H3/t10-,11-/m1/s1 InChI=1/C15H14BrNO2/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-3,6-8,10-11H,4-5H2,1H3/t10-,11-/m1/s1 Cc1ccc(c(c1)Br)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O C01[X(C15H14Br1N1O2)] 93 C01 328 Cc1ccc(c(c1)Br)N1C(=O)[C@H]2[C@H](C1=O)CC=CC2 O=C1[C@@H]2CC=CC[C@H]2C(=O)N1[C]1[CH][CH][C]([CH][C]1Br)C C[C]1[CH][CH][C]([C](Br)[CH]1)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O InChIKey=TYHOSEJEGQSKFW-GHMZBOCLSA-N InChI=1S/C15H14BrNO2/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-3,6-8,10-11H,4-5H2,1H3/t10-,11-/m1/s1 InChI=1/C15H14BrNO2/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-3,6-8,10-11H,4-5H2,1H3/t10-,11-/m1/s1 1838.5408815072 -3350.274997 1-A 6350.1330 81 247 328 |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| -490.07170 -64.48257 -58.62166 -58.61977 -58.61962 -20.55613 -20.55573 -15.61954 -11.36893 -11.36880 -11.30564 -11.29175 -11.25972 -11.25606 -11.25485 -11.25220 -11.24853 -11.24356 -11.24341 -11.24331 -11.23987 -11.23814 -11.23331 -9.73010 -7.47917 -7.47034 -7.47024 -3.21815 -3.21385 -3.21376 -3.20348 -3.20347 -1.43246 -1.41184 -1.29077 -1.18838 -1.15507 -1.08607 -1.06771 -1.03690 -1.03606 -0.97821 -0.95621 -0.91477 -0.89241 -0.84743 -0.82599 -0.81738 -0.76495 -0.74013 -0.70545 -0.69586 -0.68219 -0.67314 -0.64449 -0.63407 -0.62907 -0.61598 -0.61218 -0.60693 -0.59042 -0.57917 -0.57600 -0.56909 -0.55764 -0.55228 -0.54115 -0.52513 -0.52174 -0.50289 -0.49514 -0.48992 -0.48753 -0.43592 -0.43521 -0.42512 -0.41958 -0.41015 -0.36279 -0.34663 -0.33315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11970 0.12815 0.15143 0.16748 0.17928 0.20456 0.23531 0.24252 0.24929 0.26409 0.27019 0.27586 0.28764 0.29803 0.30820 0.30953 0.32391 0.32783 0.33641 0.34291 0.36121 0.37344 0.37703 0.38614 0.39108 0.40434 0.41461 0.44782 0.45698 0.45942 0.46818 0.48663 0.49063 0.49623 0.52173 0.52768 0.53428 0.55961 0.61743 0.62440 0.63049 0.64075 0.65348 0.65423 0.67011 0.67322 0.69253 0.69816 0.70984 0.72440 0.73420 0.74560 0.74936 0.76223 0.77012 0.78085 0.79470 0.80572 0.81233 0.82083 0.82723 0.84789 0.85714 0.86036 0.87380 0.87791 0.88408 0.89918 0.90821 0.91812 0.92769 0.93413 0.95044 0.95462 0.96820 0.98314 0.99458 0.99502 1.01289 1.01513 1.02926 1.03580 1.05520 1.06478 1.07765 1.09291 1.09590 1.10379 1.12269 1.12685 1.13025 1.13362 1.14100 1.14826 1.15212 1.16096 1.16547 1.17431 1.19017 1.19572 1.20348 1.21416 1.22180 1.23617 1.23840 1.24729 1.26049 1.28015 1.30007 1.31033 1.31991 1.34679 1.34849 1.35236 1.38792 1.39884 1.41038 1.41948 1.42934 1.45909 1.47952 1.49140 1.50226 1.51610 1.56468 1.57122 1.61343 1.63284 1.64129 1.67225 1.68476 1.70525 1.72084 1.73056 1.75557 1.76131 1.77026 1.81272 1.82735 1.84876 1.88030 1.90242 1.92674 1.93811 1.97214 2.01550 2.02523 2.05974 2.07436 2.08214 2.09114 2.10000 2.10853 2.11126 2.12511 2.13725 2.14173 2.17336 2.17868 2.18324 2.19410 2.19957 2.20661 2.21258 2.22657 2.23586 2.25518 2.26759 2.28917 2.30028 2.30856 2.32923 2.35790 2.39013 2.39588 2.40909 2.42314 2.43751 2.44702 2.46114 2.47623 2.48826 2.49527 2.55398 2.55906 2.58009 2.60301 2.62927 2.63888 2.65607 2.67374 2.67899 2.70729 2.71100 2.74211 2.74544 2.78859 2.79664 2.81435 2.84685 2.87640 2.89473 2.90973 2.91937 2.92736 2.95399 2.97709 3.01444 3.01779 3.02825 3.07884 3.09977 3.12545 3.16639 3.18229 3.18493 3.22521 3.24885 3.30827 3.37062 3.37558 3.41976 3.42523 3.49945 3.61550 3.63491 3.80581 4.48846 4.51022 4.52507 4.55163 4.56090 4.59261 4.64069 4.66240 4.69452 4.72948 4.74344 4.87144 4.88979 4.95015 5.06611 5.14751 5.18433 5.35243 9.32203 75.33609 12.32258 0.6042 -1.2714 0.0680 1.4093 |XX|YY|ZZ|XY|XZ|YZ| -94.7339 -116.7923 -139.5950 3.4015 -0.1055 -0.8142 |XX|YY|ZZ|XY|XZ|YZ| 22.3065 0.2481 -22.5546 3.4015 -0.1055 -0.8142 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -54.6462 47.5698 -2.6360 -20.7804 6.6571 -0.1643 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63.5229 88.4515 244.0798 85.1863 89.8314 91.3303 0.7499 0.7495 0.7395 0.7499 0.5474 0.7449 0.7500 0.7497 0.6478 0.7494 0.7431 0.6160 0.2194 0.3549 0.2601 0.7495 0.1860 0.6044 0.5373 0.7289 0.6338 0.7203 0.6067 0.6407 0.3165 0.0927 0.3210 0.3360 0.7117 0.7492 0.5990 0.6639 0.1065 0.6829 0.5417 0.7474 0.0385 0.7468 0.7500 0.6978 0.4457 0.7493 0.7482 0.4277 0.2135 0.5934 0.3114 0.5347 0.5946 0.7353 0.5753 0.7500 0.6553 0.0398 0.7362 0.3073 0.6887 0.6891 0.7439 0.6450 0.0291 0.7490 0.7177 0.5767 0.7438 0.4272 0.2620 0.4638 0.7426 0.7500 0.6893 0.5920 0.6980 0.4002 0.6185 0.5702 0.1876 0.7495 0.5247 0.2513 0.4226 0.1725 0.0623 0.0433 0.4897 0.7498 0.7475 0.7493 0.7500 0.1878 0.4497 0.1968 0.2469 0.8571 0.8568 0.8502 0.8571 0.7075 0.8538 0.8571 0.8570 0.7862 0.8568 0.8526 0.7624 0.3599 0.5238 0.4128 0.8568 0.3137 0.7534 0.6990 0.8432 0.7758 0.8374 0.7552 0.7810 0.4808 0.1696 0.4860 0.5030 0.8316 0.8566 0.7492 0.7980 0.1924 0.8116 0.7028 0.8555 0.0742 0.8550 0.8571 0.8220 0.6166 0.8567 0.8559 0.5992 0.3519 0.7448 0.4749 0.6968 0.7458 0.8475 0.7304 0.8571 0.7917 0.0766 0.8480 0.4702 0.8157 0.8159 0.8531 0.7842 0.0566 0.8565 0.8357 0.7316 0.8531 0.5987 0.4152 0.6337 0.8523 0.8571 0.8161 0.7437 0.8221 0.5716 0.7643 0.7262 0.3159 0.8568 0.6883 0.4017 0.5941 0.2942 0.1174 0.0829 0.6575 0.8570 0.8555 0.8567 0.8571 0.3162 0.6204 0.3289 0.3960 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 35 7 6 8 6 1 6 6 6 6 6 1 6 8 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 78.91834 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2994.3594 9286.8882 10157.0703 0.99977 0.02134 -0.00050 -0.02133 0.99971 0.01092 0.00073 -0.01091 0.99994 1 0.02893 0.00933 0.00853 0.60271 0.19433 0.17768 9.66 42.87 51.31 82.80 149.46 167.14 216.44 230.01 272.55 283.42 346.88 374.10 424.42 485.30 490.85 566.32 569.00 642.37 733.40 739.85 746.38 788.42 824.55 893.98 901.63 1013.58 1030.49 1059.45 1070.96 1173.46 1183.09 1190.59 1300.75 1321.63 1343.39 1374.76 1400.20 1469.51 1478.95 1530.06 1533.41 1579.72 1585.78 1605.64 1656.39 1660.81 1691.31 1694.67 1754.45 1774.11 1782.68 1825.58 1855.68 1889.93 1902.58 1916.40 1925.61 1931.06 2018.06 2027.11 2075.15 2089.55 2158.08 2205.39 2214.02 2224.43 2242.47 2256.04 2257.62 2347.00 2356.00 2356.44 2357.95 2421.82 2535.71 2607.02 2683.74 2891.84 2978.05 4571.52 4590.78 4611.66 4616.94 4617.02 4684.57 4685.51 4696.87 4732.83 4800.93 4835.85 4842.81 4881.28 4888.07 0.280104 0.295947 0.296891 0.232610 -3349.994893 -3349.979050 -3349.978106 -3350.042387 2.155995D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE Cc1ccc(c(c1)Br)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O C00426082 RHF 6-31G(d) (6D,10F) C1 319.020790 |X|Y|Z| 68.060372 32.281369 26.003615 38.514713 15 6 7 14 1 |36.858105| |12.611477|36.858105| |7.555487|13.693067|36.858105| |5.020559|7.905306|13.805026|36.858105| |4.420224|6.805414|7.928780|13.752860|36.858105| |5.021006|7.923429|6.925835|8.004500|13.773889|36.858105| |7.555419|13.739231|7.981690|6.904173|7.909564|13.768600|36.858105| |3.563555|4.599751|4.101795|4.604462|6.684791|10.058761|6.720070|2539.412838| |3.325130|4.515693|5.148664|7.830378|13.421253|7.805970|5.133417|209.560688|53.358707| |2.886035|3.721333|4.125780|5.633668|7.689731|5.783815|4.179097|182.596400|18.555297|36.858105| |2.935467|3.736696|4.111069|5.337381|6.628618|5.365966|4.120122|164.994781|11.305233|16.072924|73.516695| |2.400386|2.960499|3.205144|4.100207|5.180889|4.323416|3.305838|155.007849|11.183220|12.617966|13.890762|36.858105| |2.361235|2.888567|3.011815|3.717457|4.822996|4.379967|3.331307|177.122829|9.488277|9.211230|11.730386|17.479932|0.500000| |2.063541|2.460167|2.664137|3.265481|3.790257|3.272550|2.666275|116.220820|7.016200|7.226575|10.829888|12.556442|0.248327|36.858105| |1.839251|2.152536|2.305493|2.755570|3.142029|2.790822|2.324760|101.454942|5.569171|4.912090|7.417258|7.768618|0.191703|12.559010|36.858105| |1.842103|2.155707|2.299583|2.743456|3.145666|2.810823|2.337545|103.183269|5.570485|4.484939|6.547336|6.857358|0.180333|7.558773|14.375853|36.858105| |2.072155|2.470201|2.645672|3.224609|3.803692|3.340662|2.706863|121.827023|7.021414|5.108285|6.992325|7.600584|0.200085|6.229666|7.557976|12.558908|36.858105| |2.392265|2.948268|3.255689|4.218805|5.158163|4.160791|3.225860|141.864142|11.188108|8.021645|9.639352|12.505218|0.248767|7.593218|6.853170|7.766519|12.551883|36.858105| |2.315447|2.824876|3.213619|4.179045|4.715573|3.703970|2.979054|119.213836|9.463890|6.913059|9.025534|8.938417|0.175547|7.184463|6.490039|6.908807|8.950042|17.476911|0.500000| |2.887983|3.721838|4.155164|5.708222|7.691584|5.707075|4.149537|177.574437|18.584720|8.170244|9.791421|8.028343|0.193125|5.104792|4.484084|4.914013|7.235299|12.604600|0.254302|36.858105| |2.945831|3.747391|4.120887|5.347751|6.647151|5.383548|4.132186|165.194017|11.306507|5.507007|7.466616|5.426627|0.141731|3.931927|3.683903|4.176506|6.104515|7.812376|0.182582|16.069603|73.516695| |17.546368|8.857061|6.623260|4.572574|3.969450|4.338206|5.962936|108.779354|4.187279|2.643114|4.689135|2.247930|0.061246|1.942989|1.756127|1.775883|2.006715|2.290438|0.061990|2.765828|5.141365|0.500000| |17.588371|8.836222|5.573434|4.174449|3.956510|4.753426|7.249869|123.222468|4.174391|2.710028|4.910738|2.287028|0.063550|1.972627|1.768380|1.772270|1.983269|2.255774|0.059967|2.690444|4.874247|0.301788|0.500000| |17.557762|8.851316|6.819524|4.630706|3.962555|4.277686|5.818818|106.922923|4.180865|2.746823|5.081479|2.280738|0.061792|1.995365|1.770077|1.754762|1.945876|2.248323|0.061193|2.650943|4.722476|0.302062|0.301683|0.500000| |7.006474|8.903905|17.711685|8.961059|5.650375|4.978988|5.661957|113.329664|5.689719|3.510435|6.291156|2.822364|0.073187|2.422307|2.120491|2.110639|2.392535|2.890484|0.081145|3.542216|6.301325|0.185334|0.140577|0.196176|0.500000| |4.091565|5.629181|8.920080|17.734454|8.970737|5.685660|4.969526|130.341406|9.836851|5.530333|9.236977|4.145502|0.100360|3.397077|2.862549|2.834509|3.303052|4.391378|0.128259|5.653474|9.233218|0.107339|0.095987|0.109176|0.215734|0.500000| |6.976745|8.903192|5.657895|4.971025|5.649938|8.965285|17.751067|222.461286|5.681466|3.575884|6.319376|2.952401|0.084638|2.428519|2.150212|2.166595|2.478325|2.858004|0.072927|3.542530|6.334995|0.154857|0.221474|0.149333|0.124135|0.107854|0.500000| |2.055230|2.441625|2.703516|3.328670|3.695576|3.107679|2.579200|104.629709|6.660343|6.675242|10.676595|8.814155|0.174180|17.511660|8.847674|6.044985|5.224367|6.612488|0.203226|4.727097|6.584682|0.053876|0.054032|0.055771|0.069282|0.099454|0.064685|0.500000| |2.000800|2.360643|2.511128|3.003348|3.479176|3.117049|2.575152|113.671136|6.084342|6.332050|10.692899|8.832506|0.219813|17.564610|8.871337|5.797639|4.833504|5.526097|0.143064|4.213787|5.983691|0.051941|0.053620|0.054046|0.063508|0.085152|0.066038|0.304056|0.500000| |1.678976|1.935250|2.060834|2.412726|2.693831|2.434447|2.073352|88.405997|4.567527|3.975204|6.349676|5.554070|0.144064|8.594798|17.685983|9.195501|5.468041|4.951057|0.135631|3.579600|5.426073|0.044599|0.045015|0.045178|0.053224|0.069626|0.053788|0.199348|0.213076|0.500000| 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