Version2.4 2021-04-30T01:56:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(cc3)Br C03157151 RHF 6-31G(d) (6D,7F) C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(cc3)Br C01[X(C15H12Br1N1O2)] 87 C1 324 Brc1ccc(cc1)[C@@]1(C)NC(=O)c2c(O1)cccc2 Brc1ccc(cc1)[C@@]1(C)NC(=O)c2c(O1)cccc2 C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(Br)cc3 InChIKey=RUFWQOYBQPISMJ-HNNXBMFYSA-N InChI=1S/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1 InChI=1/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1/f/h17H C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(cc3)Br C01[X(C15H12Br1N1O2)] 87 C01 324 Brc1ccc(cc1)[C@@]1(C)NC(=O)c2c(O1)cccc2 Br[C]1[CH][CH][C]([CH][CH]1)[C@@]1(C)NC(=O)[C]2[C]([CH][CH][CH][CH]2)O1 C[C@@]1(NC(=O)[C]2[CH][CH][CH][CH][C]2O1)[C]3[CH][CH][C](Br)[CH][CH]3 InChIKey=RUFWQOYBQPISMJ-HNNXBMFYSA-N InChI=1S/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1 InChI=1/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1/f/h17H 1726.9392702632 -3349.1082479 1-A 7130.0177 80 244 324 |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| -490.06831 -64.47983 -58.61932 -58.61747 -58.61736 -20.61057 -20.53085 -15.59207 -11.36325 -11.35819 -11.31784 -11.30436 -11.25815 -11.25566 -11.25545 -11.25427 -11.25339 -11.25247 -11.25012 -11.24257 -11.23917 -11.23914 -11.23544 -9.72816 -7.47740 -7.46859 -7.46858 -3.21633 -3.21205 -3.21204 -3.20183 -3.20183 -1.45604 -1.39683 -1.24909 -1.18664 -1.17030 -1.09369 -1.05688 -1.04282 -1.03974 -1.00522 -0.97452 -0.90098 -0.88067 -0.85765 -0.83866 -0.81815 -0.77753 -0.76059 -0.73804 -0.70021 -0.67350 -0.65482 -0.64958 -0.64253 -0.63793 -0.62877 -0.61709 -0.61166 -0.60820 -0.58286 -0.57458 -0.56654 -0.55148 -0.54472 -0.53425 -0.52698 -0.52006 -0.50239 -0.49738 -0.47559 -0.43835 -0.42855 -0.41580 -0.40572 -0.35715 -0.35145 -0.33564 -0.32802 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09422 0.11734 0.12505 0.14536 0.16577 0.21902 0.23795 0.24176 0.26230 0.26739 0.28728 0.29416 0.29485 0.30367 0.31077 0.32220 0.32629 0.33608 0.34591 0.37448 0.38248 0.38930 0.40287 0.41107 0.43576 0.44336 0.45239 0.45438 0.46221 0.47528 0.49742 0.50395 0.52015 0.53112 0.53970 0.60688 0.61666 0.62733 0.64021 0.65080 0.65830 0.66281 0.66668 0.68278 0.68896 0.69564 0.70030 0.71174 0.73950 0.74442 0.75114 0.76661 0.77662 0.77933 0.78738 0.79527 0.79939 0.80787 0.80958 0.81501 0.82172 0.83115 0.83529 0.84877 0.86224 0.86439 0.87247 0.87977 0.90399 0.92116 0.93818 0.95081 0.95666 0.96291 0.97675 0.98160 0.99980 1.01134 1.02469 1.04381 1.04647 1.04814 1.06689 1.08727 1.09021 1.09574 1.10756 1.11185 1.12444 1.13254 1.13781 1.15106 1.15420 1.16310 1.17790 1.19355 1.20003 1.20617 1.22254 1.22483 1.22786 1.25100 1.25426 1.26818 1.27952 1.29861 1.32168 1.32760 1.34987 1.36872 1.39072 1.39901 1.41209 1.42528 1.44852 1.46493 1.47705 1.49950 1.50522 1.51788 1.54689 1.55843 1.59685 1.60413 1.64371 1.64939 1.67229 1.68328 1.68895 1.71071 1.72274 1.73139 1.74152 1.76123 1.76337 1.77253 1.78368 1.79821 1.82901 1.84781 1.87217 1.89295 1.92925 1.96512 2.00578 2.02770 2.05345 2.05725 2.07749 2.09633 2.10734 2.11600 2.13358 2.15210 2.16747 2.17344 2.18578 2.20154 2.23401 2.23869 2.26786 2.27005 2.27751 2.28906 2.31418 2.32133 2.34106 2.36402 2.37916 2.39862 2.41103 2.41969 2.44369 2.44792 2.46004 2.46771 2.47716 2.48232 2.48673 2.52276 2.56084 2.56678 2.58844 2.60943 2.61108 2.62048 2.62455 2.62948 2.63318 2.67922 2.69727 2.76064 2.77202 2.82799 2.87373 2.87525 2.91555 2.93950 2.95988 2.96634 2.96800 2.97492 2.99540 3.02638 3.04488 3.06403 3.08815 3.12295 3.13090 3.13357 3.15396 3.16030 3.19894 3.21409 3.25807 3.32466 3.34111 3.39588 3.44162 3.48441 3.52930 3.72513 3.78310 3.86639 4.41854 4.49434 4.51296 4.51832 4.52831 4.53911 4.58874 4.62160 4.67113 4.73705 4.74414 4.80819 4.82536 4.92054 5.07105 5.12674 5.20686 5.25308 9.27565 74.48277 11.48964 0.2363 -0.1756 -2.8693 2.8843 |XX|YY|ZZ|XY|XZ|YZ| -136.0975 -109.9102 -123.3409 -8.1908 7.5105 0.3711 |XX|YY|ZZ|XY|XZ|YZ| -12.9813 13.2060 -0.2247 -8.1908 7.5105 0.3711 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 136.8493 5.2332 -19.5360 6.1471 41.3676 -15.5890 71.1811 21.2753 -0.4059 -17.1684 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317.00514 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| 30.5981 42.8148 53.2088 91.8529 134.6598 170.8339 212.2124 223.8050 269.2572 287.3903 295.5249 322.1632 338.0540 364.6778 430.2044 452.4717 461.4591 474.3092 485.0583 526.4749 551.5205 592.7789 608.4694 616.4057 645.9418 691.6803 695.7238 756.0279 777.1925 802.2890 818.7342 858.4720 875.5793 888.5402 923.7527 949.9866 956.6303 985.2895 1046.7505 1085.2025 1100.7923 1103.7244 1106.2127 1118.5076 1124.6130 1130.5500 1174.3853 1196.5182 1201.2069 1210.0759 1224.4668 1243.6665 1268.0252 1276.6856 1311.2684 1331.6792 1341.6703 1375.8177 1390.0787 1411.3245 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0.2490 0.4213 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 6 7 6 8 6 6 6 6 6 6 8 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 3376.8289 11601.3414 12382.8923 0.99980 -0.01968 -0.00318 0.01973 0.99966 0.01704 0.00284 -0.01710 0.99985 1 0.02565 0.00747 0.00699 0.53445 0.15556 0.14574 44.02 61.60 76.56 132.16 193.75 245.79 305.33 322.01 387.40 413.49 425.19 463.52 486.38 524.69 618.97 651.01 663.94 682.43 697.89 757.48 793.51 852.88 875.45 886.87 929.37 995.17 1000.99 1087.76 1118.21 1154.31 1177.98 1235.15 1259.76 1278.41 1329.07 1366.82 1376.38 1417.61 1506.04 1561.36 1583.79 1588.01 1591.59 1609.28 1618.07 1626.61 1689.68 1721.52 1728.27 1741.03 1761.73 1789.36 1824.41 1836.87 1886.62 1915.99 1930.36 1979.49 2000.01 2030.58 2092.31 2156.12 2234.34 2254.62 2305.93 2349.25 2353.27 2361.03 2379.49 2402.26 2541.90 2568.25 2594.37 2615.62 2838.29 4643.64 4749.05 4776.45 4845.68 4872.42 4874.64 4878.71 4889.36 4901.60 4904.39 4905.76 5560.15 0.255972 0.270495 0.271440 0.212313 -3348.852276 -3348.837753 -3348.836808 -3348.895935 1.983129D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(cc3)Br C03157151 RHF 6-31G(d) (6D,10F) C1 317.005140 |X|Y|Z| 35.244189 28.523037 71.239151 41.527330 16 6 7 8 14 1 1 |36.858105| |12.509251|36.858105| |7.891774|13.188676|53.358707| |5.156174|7.723167|19.022987|36.858105| |4.092356|5.354515|11.533786|15.887827|73.516695| |4.584745|6.891675|10.915038|12.856518|14.270993|36.858105| |3.435924|4.605095|7.068393|7.613952|11.741997|13.698153|36.858105| |3.018458|3.854996|5.429246|5.060362|7.958472|7.932532|13.816629|36.858105| |3.204545|4.044456|5.260472|4.491343|6.745640|6.897663|7.965695|13.688334|36.858105| |4.057207|5.309583|6.350266|5.073817|7.105329|7.906759|6.848094|7.888058|13.790780|36.858105| |5.287923|8.086111|9.610580|7.700375|9.453676|13.730796|7.931609|6.872315|7.991017|13.745570|36.858105| |8.126826|13.506180|11.180152|6.788122|8.471136|7.989045|5.224599|4.617107|5.273742|8.089790|14.067477|73.516695| |7.563821|12.396858|10.426397|5.929714|8.081658|5.663527|4.195878|3.623642|3.784898|4.734497|6.311401|14.090114|36.858105| |5.945092|7.528899|6.914650|4.344004|6.233171|4.583696|3.662089|3.399744|3.742656|4.727691|5.531309|11.966826|13.685336|36.858105| |4.290601|4.996538|5.303654|3.514986|5.329144|3.671191|3.143284|2.981376|3.214701|3.777903|4.131838|8.109363|7.889048|13.788992|36.858105| |3.794056|4.417818|5.103682|3.446458|5.408080|3.443396|3.014223|2.792889|2.878140|3.237399|3.605272|6.820437|6.861061|7.983145|13.762620|36.858105| |4.111782|4.968476|6.092512|4.077770|6.464208|3.823409|3.282963|2.907145|2.891309|3.231256|3.783832|7.123174|7.892469|6.888051|7.929579|13.816487|36.858105| |5.503549|7.451535|9.017639|5.574075|8.310435|4.897172|3.891816|3.294637|3.262592|3.775481|4.780646|9.356541|13.745619|7.977513|6.883614|7.978466|13.729095|36.858105| |2.779326|3.067897|3.738763|2.610644|4.270663|2.625381|2.419221|2.305451|2.357807|2.544008|2.704074|4.970750|4.075652|4.603242|6.691486|10.039200|6.696405|4.598879|2539.412838| |17.596014|8.892895|9.859410|4.989581|7.192914|4.433566|3.368651|2.969594|3.145796|3.943491|5.052653|13.136753|5.513633|4.583335|3.495116|3.139903|3.382634|4.344026|81.876150|0.500000| |17.610082|8.866479|7.732352|4.189576|6.058229|4.008691|3.118875|2.845406|3.111196|3.978628|4.845836|13.067208|6.957109|6.509191|4.637570|3.879948|3.955191|4.946687|97.359717|0.299898|0.500000| |17.568933|8.842924|9.622764|4.700432|7.003881|3.975751|3.088063|2.696095|2.790401|3.381669|4.274126|10.273640|6.876123|5.295860|4.110983|3.834425|4.305814|5.735495|96.432470|0.298913|0.301423|0.500000| |7.361592|8.997570|26.027351|9.482238|13.846903|5.804933|4.246015|3.356390|3.225001|3.753198|5.160647|10.570829|6.341759|4.390309|3.534697|3.514354|4.285238|6.160409|89.741231|0.192463|0.145717|0.212827|0.500000| |3.092657|3.999582|6.455510|7.090924|13.052134|8.976232|17.745108|8.886060|5.642165|4.941721|5.662911|7.521150|3.713915|3.207503|2.834332|2.806492|3.119762|3.641254|78.357380|0.084595|0.077419|0.079506|0.113295|0.500000| |2.583176|3.180301|4.513837|4.111601|6.863537|5.639999|8.926259|17.734010|8.886122|5.627624|4.952977|6.512709|3.052131|2.902270|2.628665|2.504451|2.594663|2.859211|72.648506|0.070874|0.068125|0.065267|0.080137|0.213201|0.500000| |2.793920|3.369321|4.340865|3.583117|5.570933|4.964616|5.661120|8.905462|17.715152|8.967328|5.674935|7.566607|3.224119|3.296833|2.924717|2.614915|2.574016|2.821081|75.192127|0.076479|0.076854|0.068356|0.076057|0.123976|0.214659|0.500000| |4.001039|4.876601|5.536956|4.139911|5.956813|5.642882|4.941054|5.610106|8.865134|17.741372|8.946391|13.169911|4.426458|4.744915|3.799670|3.147286|3.041898|3.474073|85.217398|0.108085|0.114499|0.091777|0.093659|0.107370|0.123577|0.214309|0.500000| |5.985402|7.023630|6.348712|4.025444|5.765355|4.431683|3.561795|3.421544|3.955873|5.253529|5.807964|13.283752|8.905338|17.739134|8.973160|5.675669|4.961601|5.662899|130.435543|0.132719|0.198837|0.138541|0.111115|0.085162|0.080749|0.098026|0.157766|0.500000| |3.675319|4.082449|4.440649|2.999014|4.620814|3.192442|2.815681|2.755919|3.026932|3.505932|3.635364|7.022694|5.623649|8.915630|17.752947|8.918360|5.647804|4.960304|219.778933|0.085921|0.113271|0.097131|0.082908|0.070610|0.068461|0.078636|0.101201|0.216035|0.500000| |3.481125|4.057578|5.314678|3.670643|6.107819|3.375646|3.000345|2.654955|2.585821|2.807843|3.235022|5.951640|5.628737|4.962699|5.645131|8.933596|17.754147|8.901644|219.712477|0.082185|0.092094|0.103197|0.107455|0.081516|0.067119|0.064583|0.073190|0.107720|0.124255|0.500000| |5.224759|6.875868|10.224379|6.349159|9.967746|4.962985|3.960362|3.234323|3.095838|3.496416|4.488958|8.552668|8.898842|5.654288|4.960054|5.683217|8.979877|17.745758|130.535103|0.119757|0.123482|0.157533|0.211813|0.106764|0.078595|0.074101|0.087917|0.124117|0.107693|0.216699|0.500000| 3347.791097 -11425.219932 3194.228332 -195.061942 -5078.262444 1726.939395 -3351.323050 2.001055 3D2A40000000000F 42F495A42B30AD01 428077B688F3BD9A 4143CCB800000001 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