Version2.4 2021-04-27T11:02:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)Br)[C@@H]2CCCNC2=O C57539614 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)Br)[C@@H]2CCCNC2=O C01[X(C11H12Br1N1O1)] 72 C1 249 O=C1NCCC[C@H]1c1cccc(c1)Br O=C1NCCC[C@H]1c1cccc(c1)Br Brc1cccc(c1)[C@@H]2CCCNC2=O InChIKey=UFLKIUXNKYXRCF-JTQLQIEISA-N InChI=1S/C11H12BrNO/c12-9-4-1-3-8(7-9)10-5-2-6-13-11(10)14/h1,3-4,7,10H,2,5-6H2,(H,13,14)/t10-/m0/s1 InChI=1/C11H12BrNO/c12-9-4-1-3-8(7-9)10-5-2-6-13-11(10)14/h1,3-4,7,10H,2,5-6H2,(H,13,14)/t10-/m0/s1/f/h13H c1cc(cc(c1)Br)[C@@H]2CCCNC2=O C01[X(C11H12Br1N1O1)] 72 C01 249 O=C1NCCC[C@H]1c1cccc(c1)Br O=C1NCCC[C@H]1[C]1[CH][CH][CH][C]([CH]1)Br Br[C]1[CH][CH][CH][C]([CH]1)[C@@H]2CCCNC2=O InChIKey=UFLKIUXNKYXRCF-JTQLQIEISA-N InChI=1S/C11H12BrNO/c12-9-4-1-3-8(7-9)10-5-2-6-13-11(10)14/h1,3-4,7,10H,2,5-6H2,(H,13,14)/t10-/m0/s1 InChI=1/C11H12BrNO/c12-9-4-1-3-8(7-9)10-5-2-6-13-11(10)14/h1,3-4,7,10H,2,5-6H2,(H,13,14)/t10-/m0/s1/f/h13H 1152.2489200158 -3122.7651544 1-A 4523.9153 64 185 249 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05837 -64.46989 -58.60936 -58.60754 -58.60742 -20.52004 -15.58417 -11.34734 -11.29370 -11.27828 -11.25416 -11.25196 -11.24289 -11.24231 -11.24230 -11.24167 -11.24158 -11.23817 -9.71820 -7.46740 -7.45868 -7.45864 -3.20630 -3.20208 -3.20205 -3.19194 -3.19193 -1.39086 -1.24108 -1.17839 -1.10777 -1.06435 -1.04593 -1.00070 -0.96401 -0.90808 -0.85352 -0.83555 -0.80551 -0.75837 -0.70440 -0.69235 -0.67075 -0.64963 -0.64270 -0.62368 -0.60735 -0.60055 -0.59789 -0.57731 -0.56631 -0.53971 -0.52312 -0.51153 -0.50305 -0.49856 -0.48472 -0.47537 -0.42665 -0.40968 -0.40594 -0.38681 -0.33809 -0.32562 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13294 0.13466 0.17128 0.18433 0.22309 0.24442 0.26235 0.26747 0.28064 0.29232 0.30226 0.30676 0.31873 0.32580 0.33470 0.34208 0.35036 0.37757 0.38106 0.39581 0.40990 0.42253 0.43705 0.46996 0.49217 0.49679 0.50370 0.51509 0.53222 0.59612 0.63217 0.65226 0.66002 0.67398 0.67794 0.68574 0.69298 0.70412 0.71063 0.73572 0.74441 0.75040 0.76849 0.77476 0.79854 0.80911 0.82180 0.82720 0.84002 0.85391 0.86783 0.87954 0.89044 0.89465 0.91995 0.94189 0.94587 0.97875 0.98701 0.99887 1.01490 1.02291 1.02779 1.04738 1.07150 1.08104 1.09279 1.10403 1.11434 1.12060 1.12388 1.13145 1.14383 1.15094 1.16964 1.18029 1.18978 1.19811 1.20636 1.22647 1.23795 1.24206 1.25061 1.27403 1.29406 1.31214 1.34359 1.37110 1.40351 1.42265 1.43180 1.46026 1.46742 1.49160 1.54825 1.58218 1.59559 1.60669 1.65860 1.68419 1.69751 1.71853 1.74358 1.75409 1.76511 1.79642 1.83333 1.84746 1.86234 1.90267 1.93260 1.96448 1.99586 2.02433 2.06273 2.08217 2.08692 2.11389 2.13908 2.17019 2.17651 2.18516 2.20116 2.21722 2.24796 2.26468 2.29302 2.30390 2.31361 2.33803 2.37200 2.38196 2.39891 2.42664 2.44491 2.46271 2.47521 2.49023 2.51148 2.54579 2.55191 2.61803 2.63631 2.63873 2.65418 2.69863 2.72636 2.73741 2.76378 2.80099 2.85698 2.87882 2.92631 2.94029 2.96273 2.98624 3.01313 3.02394 3.06169 3.08158 3.09859 3.12434 3.14453 3.17160 3.27401 3.35352 3.39696 3.49724 3.53910 3.79406 4.37209 4.51039 4.53232 4.55585 4.59106 4.62572 4.73420 4.75178 4.83400 4.88392 4.96468 5.10259 5.15221 9.28591 74.49903 12.47795 3.8520 1.1389 -3.3054 5.2020 |XX|YY|ZZ|XY|XZ|YZ| -82.2137 -85.5110 -105.0811 -6.9899 -5.6559 1.2760 |XX|YY|ZZ|XY|XZ|YZ| 8.7216 5.4243 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2021.70 2041.33 2069.01 2110.24 2145.80 2195.12 2211.10 2233.30 2291.51 2350.82 2361.68 2375.79 2385.98 2419.12 2554.03 2593.91 2825.18 4582.27 4603.78 4616.72 4622.06 4684.27 4686.97 4694.97 4833.89 4862.98 4887.67 4901.05 5529.77 0.227346 0.238996 0.239940 0.186745 -3122.537808 -3122.526158 -3122.525214 -3122.578409 1.784169D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(cc(c1)Br)[C@@H]2CCCNC2=O C57539614 RHF 6-31G(d) (6D,10F) C1 253.010225 |X|Y|Z| 28.115611 20.104605 57.704090 31.950909 12 6 7 11 1 |36.858105| |13.735954|36.858105| |7.898448|13.743432|36.858105| |6.887845|7.972169|13.688098|36.858105| |8.015848|6.941115|7.943822|13.818283|36.858105| |13.787701|7.927279|6.807811|7.898724|13.763851|36.858105| |4.609648|4.100808|4.591611|6.705027|10.021455|6.696020|2539.412838| |5.012380|7.562239|12.557089|7.525254|5.020224|4.415739|120.863660|36.858105| |4.822994|7.423250|8.998659|5.621362|4.221789|4.003247|104.210510|17.510162|0.500000| 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|2.817766|3.425460|4.064660|3.601848|2.918260|2.648261|84.069047|5.492934|0.141663|8.804785|17.555826|8.900519|7.689414|4.838295|6.596166|0.070275|0.095667|0.104750|0.064499|0.211775|0.212125|0.500000| |3.068523|3.916610|4.560197|3.711743|2.972970|2.765515|82.412530|6.930280|0.207618|8.847329|17.528839|8.874979|9.314440|5.988978|7.856763|0.076889|0.115312|0.103744|0.066604|0.173545|0.210843|0.302418|0.500000| |2.713447|3.230301|4.101600|3.970508|3.113093|2.672500|93.537517|5.453485|0.127433|6.743805|8.874272|17.502926|12.367663|6.240719|8.403641|0.066355|0.085861|0.127786|0.065077|0.201758|0.139757|0.220223|0.174334|0.500000| |2.483362|2.983319|3.584637|3.266165|2.642845|2.368927|78.364673|4.912566|0.128882|5.544928|8.833865|17.580479|12.555386|5.739550|7.903090|0.062118|0.082997|0.098661|0.058170|0.140918|0.123529|0.208646|0.218627|0.302549|0.500000| 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