Version2.4 2021-04-30T02:12:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1Br)N[C@@H](C)c2ccc(cc2Cl)Cl C20565329 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1Br)N[C@@H](C)c2ccc(cc2Cl)Cl C01[X(C15H14Br1Cl2N1)] 93 C1 336 Clc1ccc(c(c1)Cl)[C@@H](Nc1ccc(c(c1)C)Br)C Clc1ccc(c(c1)Cl)[C@@H](Nc1ccc(c(c1)C)Br)C C[C@H](Nc1ccc(Br)c(C)c1)c2ccc(Cl)cc2Cl InChIKey=GLKDOBVRUHNEAX-JTQLQIEISA-N InChI=1S/C15H14BrCl2N/c1-9-7-12(4-6-14(9)16)19-10(2)13-5-3-11(17)8-15(13)18/h3-8,10,19H,1-2H3/t10-/m0/s1 InChI=1/C15H14BrCl2N/c1-9-7-12(4-6-14(9)16)19-10(2)13-5-3-11(17)8-15(13)18/h3-8,10,19H,1-2H3/t10-/m0/s1 Cc1cc(ccc1Br)N[C@@H](C)c2ccc(cc2Cl)Cl C01[X(C15H14Br1Cl2N1)] 93 C01 336 Clc1ccc(c(c1)Cl)[C@@H](Nc1ccc(c(c1)C)Br)C Cl[C]1[CH][CH][C]([C]([CH]1)Cl)[C@@H](N[C]1[CH][CH][C]([C]([CH]1)C)Br)C C[C]1[CH][C]([CH][CH][C]1Br)N[C@@H](C)[C]2[CH][CH][C](Cl)[CH][C]2Cl InChIKey=GLKDOBVRUHNEAX-JTQLQIEISA-N InChI=1S/C15H14BrCl2N/c1-9-7-12(4-6-14(9)16)19-10(2)13-5-3-11(17)8-15(13)18/h3-8,10,19H,1-2H3/t10-/m0/s1 InChI=1/C15H14BrCl2N/c1-9-7-12(4-6-14(9)16)19-10(2)13-5-3-11(17)8-15(13)18/h3-8,10,19H,1-2H3/t10-/m0/s1 1913.1727155654 -4119.4776271 1-A 12726.5786 90 246 336 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05524 -104.83848 -104.83514 -64.46648 -58.60576 -58.60397 -58.60382 -15.57727 -11.32080 -11.31929 -11.29007 -11.28770 -11.27753 -11.27277 -11.26706 -11.26466 -11.26304 -11.25778 -11.24705 -11.23093 -11.22984 -11.22970 -11.22471 -10.57186 -10.56853 -9.71440 -8.04126 -8.03791 -8.03787 -8.03785 -8.03457 -8.03447 -7.46339 -7.45491 -7.45482 -3.20227 -3.19815 -3.19810 -3.18821 -3.18820 -1.26371 -1.22079 -1.17059 -1.16159 -1.11796 -1.07328 -1.05274 -1.03450 -1.02242 -0.99205 -0.96091 -0.93421 -0.88922 -0.84855 -0.83813 -0.81289 -0.78463 -0.73065 -0.69929 -0.68665 -0.67467 -0.64969 -0.63749 -0.62637 -0.61705 -0.60603 -0.59829 -0.59007 -0.58367 -0.57320 -0.56756 -0.55686 -0.54558 -0.54100 -0.53149 -0.51368 -0.51248 -0.50579 -0.49735 -0.48485 -0.46770 -0.46154 -0.45881 -0.45480 -0.40237 -0.39790 -0.35915 -0.34467 -0.34026 -0.28780 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10912 0.11213 0.13725 0.14867 0.17098 0.18022 0.22394 0.23063 0.24056 0.25282 0.26043 0.28150 0.29036 0.29632 0.30162 0.30567 0.31360 0.32144 0.32359 0.34526 0.35762 0.36821 0.37897 0.38263 0.39540 0.40690 0.41874 0.43141 0.44373 0.45290 0.46781 0.47824 0.48132 0.48766 0.51883 0.54948 0.56927 0.57227 0.58113 0.59298 0.59810 0.61852 0.62557 0.63683 0.64133 0.64874 0.65721 0.66350 0.66734 0.67463 0.67563 0.68906 0.69681 0.70208 0.70551 0.73423 0.73813 0.75715 0.76250 0.77482 0.78086 0.79698 0.79895 0.80498 0.80892 0.81398 0.81777 0.82482 0.82639 0.84698 0.85328 0.86815 0.87488 0.88563 0.89566 0.90349 0.92226 0.93927 0.95760 0.96218 0.97226 0.98819 0.99256 0.99820 1.00083 1.01064 1.02396 1.04752 1.05698 1.06708 1.08011 1.08216 1.09744 1.09951 1.11137 1.11461 1.11847 1.13098 1.13824 1.13897 1.14427 1.15717 1.16794 1.17540 1.18000 1.18013 1.19344 1.19709 1.20171 1.21438 1.22554 1.23062 1.23565 1.24904 1.25935 1.26559 1.28119 1.28604 1.29625 1.30951 1.32187 1.34723 1.37356 1.38200 1.39453 1.42273 1.42597 1.44713 1.45161 1.46899 1.47221 1.49567 1.53598 1.55516 1.57731 1.59850 1.61469 1.64225 1.64560 1.66718 1.67233 1.69156 1.69595 1.72331 1.72654 1.74129 1.76347 1.76521 1.79773 1.81399 1.83808 1.84190 1.86375 1.88330 1.90913 1.97023 2.01649 2.03987 2.06679 2.07984 2.09691 2.10865 2.10961 2.14196 2.16252 2.16853 2.18708 2.19621 2.21090 2.23619 2.24524 2.26853 2.30041 2.31083 2.32697 2.35500 2.36970 2.38990 2.40334 2.41885 2.44172 2.44884 2.46507 2.47911 2.48240 2.49361 2.50975 2.51633 2.53171 2.54736 2.59687 2.59842 2.61076 2.62148 2.63600 2.64772 2.65941 2.69110 2.70431 2.73882 2.74984 2.78754 2.84239 2.88718 2.89957 2.92370 2.92951 2.97887 2.99396 3.00454 3.04231 3.04542 3.08049 3.11876 3.13554 3.14994 3.16377 3.17978 3.20041 3.23044 3.32162 3.33835 3.43707 3.57093 3.74032 3.80295 4.44316 4.47426 4.49270 4.51361 4.52651 4.54353 4.57351 4.67345 4.68251 4.69078 4.69843 4.77870 4.79047 4.80945 4.84225 4.96530 5.13169 5.16419 9.30883 74.85846 10.80066 1.9192 -2.7389 1.2532 3.5714 |XX|YY|ZZ|XY|XZ|YZ| -159.1874 -133.1626 -135.9355 -3.1012 4.8045 2.4585 |XX|YY|ZZ|XY|XZ|YZ| -16.4256 9.5993 6.8263 -3.1012 4.8045 2.4585 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -152.9988 6.2279 -4.3673 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67.1533 47.2203 47.8593 117.4915 117.0955 76.0828 47.0236 0.7497 0.7495 0.7456 0.7044 0.5075 0.7370 0.3016 0.7063 0.7435 0.7318 0.6737 0.2724 0.7153 0.1995 0.3557 0.7125 0.4204 0.7483 0.2851 0.1961 0.4587 0.6930 0.4368 0.6623 0.6482 0.5846 0.5760 0.2966 0.5984 0.7500 0.3357 0.0785 0.7500 0.2599 0.1594 0.1086 0.1249 0.7431 0.5181 0.7499 0.5198 0.7500 0.3013 0.6713 0.6417 0.1524 0.2141 0.1770 0.2351 0.7451 0.7480 0.3221 0.5403 0.1012 0.6602 0.5959 0.1276 0.4598 0.1064 0.2231 0.3874 0.2974 0.6906 0.7202 0.2697 0.4425 0.7481 0.4868 0.7486 0.7499 0.6668 0.7263 0.7499 0.7207 0.3522 0.5368 0.4578 0.5295 0.5145 0.0316 0.0148 0.7348 0.7499 0.7371 0.7416 0.0994 0.2877 0.7415 0.7179 0.1360 0.1705 0.2628 0.1730 0.8569 0.8568 0.8543 0.8266 0.6733 0.8486 0.4634 0.8279 0.8529 0.8451 0.8050 0.4282 0.8340 0.3326 0.5248 0.8321 0.5920 0.8560 0.4436 0.3280 0.6289 0.8186 0.6080 0.7968 0.7866 0.7378 0.7310 0.4575 0.7488 0.8571 0.5026 0.1455 0.8571 0.4126 0.2750 0.1960 0.2221 0.8526 0.6826 0.8570 0.6840 0.8571 0.4631 0.8033 0.7818 0.2645 0.3527 0.3008 0.3807 0.8539 0.8559 0.4872 0.7016 0.1838 0.7954 0.7468 0.2264 0.6299 0.1923 0.3649 0.5585 0.4584 0.8170 0.8374 0.4248 0.6135 0.8559 0.6549 0.8562 0.8571 0.8001 0.8414 0.8571 0.8377 0.5209 0.6986 0.6281 0.6924 0.6795 0.0612 0.0291 0.8471 0.8571 0.8487 0.8516 0.1809 0.4469 0.8516 0.8358 0.2395 0.2913 0.4162 0.2950 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 1 6 6 6 6 6 6 6 17 17 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 78.91834 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 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 2341.9369 23827.2413 24273.9498 0.99998 0.00266 0.00612 -0.00282 0.99965 0.02613 -0.00605 -0.02615 0.99964 1 0.03698 0.00364 0.00357 0.77062 0.07574 0.07435 25.91 35.04 39.33 90.09 147.07 172.87 211.87 244.68 276.35 284.28 310.90 325.92 335.31 416.24 438.38 455.29 472.84 499.93 582.84 622.22 660.44 676.95 716.05 736.34 754.75 829.88 831.26 857.93 926.55 946.00 981.75 1055.10 1118.29 1143.79 1157.12 1235.69 1301.77 1320.22 1356.63 1391.96 1400.74 1460.13 1514.65 1570.55 1572.20 1595.75 1606.77 1639.45 1662.57 1686.61 1707.87 1733.88 1777.71 1784.46 1815.33 1829.48 1860.93 1902.24 1918.36 2009.10 2037.73 2086.67 2118.68 2170.48 2220.13 2235.63 2253.74 2259.54 2345.74 2348.73 2356.54 2374.51 2385.22 2392.86 2438.18 2526.90 2551.59 2586.16 2593.20 4623.66 4629.55 4710.12 4717.10 4734.59 4739.23 4751.89 4819.00 4876.19 4886.80 4901.93 4910.69 4920.99 5506.69 0.272417 0.289804 0.290749 0.223592 -4119.205210 -4119.187823 -4119.186879 -4119.254035 2.252423D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cc(ccc1Br)N[C@@H](C)c2ccc(cc2Cl)Cl C20565329 RHF 6-31G(d) (6D,10F) C1 356.968666 |X|Y|Z| 29.307041 25.703072 105.867322 43.043374 14 6 7 13 1 |36.858105| |12.630151|36.858105| |7.594488|13.761585|36.858105| |4.994905|7.803869|13.633684|36.858105| |4.420469|6.800123|7.963913|13.684622|36.858105| |5.006608|7.905162|6.950878|7.927521|13.769071|36.858105| |7.499773|13.682999|8.021960|6.841256|7.931841|13.820340|36.858105| |5.977831|6.625214|4.588589|4.062630|4.596848|6.719079|9.999608|2539.412838| |3.886184|5.167581|7.944982|13.713492|7.789360|5.155571|4.566054|106.670226|53.358707| |3.060364|3.870886|5.108999|7.605448|6.352741|4.359109|3.693604|92.315173|17.823490|36.858105| |2.921520|3.731068|4.667073|7.030739|7.021530|4.685690|3.754871|94.533967|12.616223|17.653952|0.500000| |2.897454|3.581752|4.482372|6.000631|5.428326|4.032714|3.467704|89.296007|10.409731|12.426523|0.249139|36.858105| |2.616441|3.126533|3.975118|5.107594|4.346007|3.307513|2.939261|77.444493|10.770311|12.485015|0.251275|7.418870|36.858105| |2.381792|2.745571|3.408633|4.052575|3.466284|2.780875|2.550680|69.211846|7.749159|7.475307|0.159241|6.454590|13.711479|36.858105| |2.094796|2.349507|2.828385|3.218831|2.822408|2.349156|2.189107|61.114701|5.720450|4.968475|0.117829|4.410093|7.834962|13.754375|36.858105| |2.001067|2.238382|2.660054|3.020308|2.695954|2.262449|2.103619|59.224935|5.243012|4.406519|0.111325|3.696894|6.809477|8.002363|13.821539|36.858105| |2.127336|2.421776|2.892437|3.373049|3.039095|2.510062|2.297590|63.935627|5.909880|4.972126|0.131728|3.833271|7.836911|6.916193|7.942102|13.785412|36.858105| |2.429350|2.861007|3.520514|4.367550|3.884681|3.054308|2.723999|73.323000|8.227722|7.472200|0.198669|4.966730|13.655992|8.040022|6.906333|7.993210|13.782535|36.858105| |2.523541|3.027163|3.616614|4.561990|4.364788|3.438964|2.981815|80.071849|7.620167|6.143951|0.198585|4.185784|6.955632|4.762777|4.233050|4.808069|7.141919|10.927336|448.794386| |1.725219|1.883660|2.173802|2.385764|2.172339|1.884198|1.778294|51.474039|3.910882|3.142120|0.081887|2.782203|4.198578|4.776064|7.039312|10.950164|7.055288|4.781959|28.580850|448.794386| |17.567859|8.861563|5.907273|4.280540|3.958853|4.580249|6.666149|210.871466|4.647469|2.798780|0.074389|2.745871|2.394329|2.213104|1.951771|1.851242|1.947043|2.206234|18.205946|12.911238|0.500000| |17.569520|8.865501|5.904695|4.281369|3.960326|4.582835|6.669823|210.831229|4.660635|2.755718|0.074460|2.570914|2.403854|2.181215|1.947550|1.888826|2.022083|2.286173|19.467331|13.220443|0.303059|0.500000| |17.593373|8.877281|7.341045|4.772131|3.978095|4.181543|5.560533|151.930689|5.363730|3.064860|0.079407|2.889361|2.680242|2.477583|2.190407|2.082174|2.191362|2.479152|20.187857|14.433469|0.300968|0.301070|0.500000| |7.101279|8.978064|17.695941|8.925712|5.661614|4.990611|5.686608|129.724981|9.985196|4.768302|0.116011|4.206798|3.968333|3.527569|2.959392|2.759628|2.944636|3.503035|27.621766|18.166161|0.153909|0.153897|0.228873|0.500000| |3.539761|4.918022|5.638208|8.844386|17.760948|8.987507|5.666633|130.882300|9.533856|6.946649|0.249701|5.853964|4.648323|3.607952|2.923996|2.811677|3.213955|4.187564|38.884951|18.039566|0.090236|0.090326|0.090522|0.123918|0.500000| |4.084629|5.639032|4.994557|5.647231|8.950129|17.745673|8.963534|222.344541|5.675849|3.789713|0.116552|3.592473|2.963670|2.518199|2.158190|2.094239|2.321644|2.784123|25.496441|14.177431|0.107874|0.107950|0.096108|0.108199|0.217882|0.500000| |3.925657|4.921337|7.651307|9.496715|5.805349|4.323404|4.108089|99.428479|26.008405|9.244311|0.182063|6.690135|7.378100|6.024162|4.472252|3.977478|4.282808|5.586672|38.403776|23.892647|0.095650|0.094888|0.115801|0.234111|0.143799|0.098757|0.500000| |2.934484|3.521869|4.442376|5.447449|4.617078|3.619847|3.280395|85.633076|9.412094|8.725056|0.173951|17.562826|6.563482|6.661842|4.550191|3.650107|3.615353|4.451002|29.235120|22.336258|0.077778|0.071426|0.083130|0.121867|0.129141|0.088841|0.193946|0.500000| |2.493631|2.998301|3.586722|4.570148|4.405191|3.443605|2.965363|79.618823|7.565371|8.751882|0.212105|17.556184|6.800157|6.349415|4.492199|3.746105|3.814833|4.775329|31.851146|22.802962|0.066297|0.062531|0.068926|0.094459|0.137465|0.088576|0.139177|0.300294|0.500000| |3.110629|3.946801|4.788524|6.479077|6.420782|4.757144|3.957984|100.223818|9.395561|8.855033|0.218731|17.585139|5.464826|4.742438|3.533365|3.085048|3.243128|4.103925|30.316546|19.390884|0.082992|0.075994|0.084079|0.118727|0.192223|0.117595|0.162290|0.303205|0.301272|0.500000| |2.415960|2.770519|3.426305|4.002493|3.416877|2.770838|2.562645|69.703756|7.376849|6.931365|0.144912|7.348995|8.927319|17.759025|9.017662|5.700448|4.978020|5.685679|31.408302|31.736751|0.063150|0.060707|0.069974|0.098959|0.097512|0.069587|0.163638|0.242559|0.200106|0.145253|0.500000| |1.954214|2.154976|2.552403|2.829235|2.501278|2.126074|2.005431|56.868981|4.834408|4.063005|0.097681|3.866283|5.603781|8.898736|17.752870|8.931379|5.649874|4.972075|27.439833|53.632141|0.051064|0.050462|0.057004|0.074732|0.071359|0.054556|0.106317|0.114653|0.110650|0.088110|0.217357|0.500000| |2.002057|2.256821|2.637923|3.021392|2.783238|2.349259|2.159775|61.076565|5.042128|4.068490|0.112401|3.221191|5.608286|4.978847|5.650564|8.913379|17.773703|8.929808|55.054542|53.795919|0.050877|0.053552|0.057051|0.074201|0.081681|0.061004|0.100597|0.084242|0.089200|0.078285|0.108024|0.124228|0.500000| 4118.096214 -13633.387427 3714.773320 -234.346149 -6034.864042 1913.172853 -4121.691189 2.000873 BD0AFFFFFFFFFFEB 430C69583B611BFD 42943427FCB6D553 412929FFFFFFFFFD 37C5C72F9A248A00 422BB72FB407FFFF