Version2.4 2021-04-27T09:43:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 16-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1OC)Cl)[C@H](C[NH3+])N C44475305 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1OC)Cl)[C@H](C[NH3+])N C01[X(C10H16Cl1N2O1)] 84 C1 246 [NH3+]C[C@@H](c1cc(C)c(c(c1)Cl)OC)N [NH3+]C[C@@H](c1cc(C)c(c(c1)Cl)OC)N COc1c(C)cc(cc1Cl)[C@@H](N)C[NH3+] InChIKey=NELMRBZIFPRXGC-VIFPVBQESA-O InChI=1S/C10H15ClN2O/c1-6-3-7(9(13)5-12)4-8(11)10(6)14-2/h3-4,9H,5,12-13H2,1-2H3/p+1/t9-/m0/s1 InChI=1/C10H15ClN2O/c1-6-3-7(9(13)5-12)4-8(11)10(6)14-2/h3-4,9H,5,12-13H2,1-2H3/p+1/t9-/m0/s1/fC10H16ClN2O/h12H/q+1 Cc1cc(cc(c1OC)Cl)[C@H](C[NH3+])N C01[X(C10H16Cl1N2O1)] 84 C01 246 [NH3+]C[C@@H](c1cc(C)c(c(c1)Cl)OC)N [NH3]C[C@@H]([C]1[CH][C]([C]([C]([CH]1)Cl)OC)C)N CO[C]1[C](C)[CH][C]([CH][C]1Cl)[C@@H](N)C[NH3] InChIKey=LZBNORIZQKXYTG-VIFPVBQESA-N InChI=1S/C10H16ClN2O/c1-6-3-7(9(13)5-12)4-8(11)10(6)14-2/h3-4,9H,5,13H2,1-2,12H3/t9-/m0/s1 InChI=1/C10H16ClN2O/c1-6-3-7(9(13)5-12)4-8(11)10(6)14-2/h3-4,9H,5,13H2,1-2,12H3/t9-/m0/s1 1026.1994136132 -1031.0108736 1-A 3972.3969 57 189 246 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.91948 -20.67203 -15.86885 -15.71134 -11.46214 -11.43597 -11.40547 -11.40343 -11.36961 -11.36219 -11.36008 -11.35469 -11.35310 -11.31528 -10.65254 -8.12196 -8.11849 -8.11843 -1.50477 -1.49783 -1.36169 -1.29283 -1.23135 -1.19070 -1.14936 -1.11134 -1.05789 -1.03555 -1.00691 -0.95940 -0.95398 -0.92633 -0.90286 -0.85285 -0.82649 -0.81461 -0.79551 -0.77395 -0.76061 -0.73510 -0.71512 -0.71368 -0.70905 -0.68922 -0.68154 -0.66678 -0.66010 -0.63528 -0.63175 -0.61224 -0.59721 -0.57191 -0.55798 -0.54443 -0.53567 -0.44058 -0.43276 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.00133 0.01703 0.02518 0.06286 0.07996 0.10448 0.10878 0.12366 0.13862 0.14928 0.15423 0.16929 0.17742 0.19508 0.20736 0.21479 0.22150 0.23527 0.23651 0.24407 0.25102 0.26430 0.30312 0.30616 0.30807 0.33073 0.36460 0.39171 0.41151 0.43680 0.46772 0.49309 0.53257 0.54299 0.55389 0.56572 0.56726 0.58453 0.59455 0.61010 0.63266 0.64059 0.64575 0.65568 0.67258 0.67596 0.69765 0.70713 0.72672 0.73818 0.74404 0.76323 0.77302 0.78166 0.79086 0.79408 0.82999 0.83974 0.85818 0.88666 0.91100 0.91745 0.92265 0.93128 0.93814 0.94491 0.94712 0.95591 0.96568 0.98347 0.99471 1.01349 1.02371 1.02482 1.04277 1.04721 1.05033 1.05856 1.06210 1.07672 1.08538 1.09433 1.10517 1.11533 1.12449 1.13970 1.14756 1.17052 1.17157 1.18090 1.19888 1.23476 1.26575 1.28225 1.28444 1.30615 1.33779 1.36008 1.37850 1.39195 1.41307 1.43876 1.51613 1.52719 1.55402 1.55838 1.58520 1.61063 1.63744 1.65200 1.65710 1.66640 1.70945 1.72730 1.73721 1.79160 1.80463 1.86347 1.89407 1.91603 1.96392 1.98022 2.00385 2.01631 2.03928 2.06909 2.07926 2.09731 2.10887 2.13495 2.13886 2.18417 2.19708 2.20535 2.24851 2.26663 2.27956 2.30383 2.32570 2.33099 2.34866 2.35733 2.38793 2.40449 2.41642 2.46156 2.46932 2.50722 2.52376 2.52479 2.53201 2.54395 2.57164 2.60388 2.61135 2.65052 2.66584 2.68605 2.69868 2.74518 2.77840 2.80309 2.87053 2.90799 2.91315 2.98782 3.02368 3.05978 3.08859 3.12089 3.17813 3.20046 3.32560 3.45530 3.68707 4.00895 4.09991 4.36810 4.42006 4.44515 4.52438 4.54940 4.58453 4.60387 4.71932 4.72900 4.80401 4.86870 5.10348 11.81209 16.7379 1.7547 -0.0723 16.8298 |XX|YY|ZZ|XY|XZ|YZ| 4.7100 -80.9581 -84.2897 -4.6842 -15.8468 0.2001 |XX|YY|ZZ|XY|XZ|YZ| 58.2226 -27.4455 -30.7771 -4.6842 -15.8468 0.2001 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 374.7925 4.2525 6.5355 18.9920 -1.6251 -41.7268 29.6760 -2.4518 -0.8462 4.8515 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1243.9520 -1114.3215 -267.6550 -37.0017 -401.1635 -0.8910 -1.7250 5.9707 3.5288 -692.9173 -546.4966 -244.1770 25.1123 -3.0260 -2.5071 0 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6.3323 147.9289 165.2118 13.5921 110.5310 23.3198 0.9851 0.6517 0.5133 0.2417 1.2263 0.1454 0.2119 1.5120 1.1031 1.6177 1.0180 0.3602 1.3427 2.8518 1.0287 0.7019 1.0208 7.3564 2.7659 2.8451 1.6268 0.1332 3.8675 6.1729 1.2146 4.8549 1.2054 15.5748 1.2704 12.5369 1.6864 4.7443 4.4323 4.2351 4.4222 2.1279 11.9202 3.2400 1.0192 3.2253 5.0284 3.7346 6.0360 5.3824 2.7245 1.6214 6.2789 0.5676 20.5716 4.2719 4.8636 2.8965 5.2254 9.9565 1.7797 1.9567 16.2850 5.4086 7.8498 20.9618 6.8120 15.1397 5.6021 10.5092 47.9427 9.8630 7.0730 5.7120 87.0590 120.7776 51.6751 61.8905 45.0976 65.6270 36.8177 112.9265 73.6731 38.0150 48.7083 55.3975 54.1998 59.5461 56.1283 46.3001 0.7457 0.7340 0.7444 0.6926 0.7180 0.7284 0.7441 0.4897 0.4724 0.7446 0.7341 0.5880 0.3542 0.2494 0.2932 0.5646 0.5644 0.2321 0.4527 0.1602 0.7190 0.6931 0.4491 0.1106 0.1955 0.1934 0.5477 0.1007 0.7286 0.1944 0.5538 0.4722 0.4855 0.1948 0.5460 0.2036 0.6852 0.7057 0.6482 0.7239 0.4375 0.7494 0.1379 0.7500 0.3335 0.4226 0.1927 0.7469 0.2079 0.6558 0.7185 0.6379 0.7278 0.5398 0.3562 0.6722 0.7476 0.7375 0.5389 0.7500 0.5437 0.7377 0.5378 0.7011 0.6033 0.6678 0.7308 0.7430 0.0306 0.0083 0.2478 0.7498 0.0727 0.7021 0.6554 0.5317 0.3444 0.2837 0.3529 0.0564 0.1988 0.1083 0.6772 0.6410 0.8543 0.8466 0.8535 0.8184 0.8359 0.8428 0.8533 0.6575 0.6417 0.8536 0.8467 0.7405 0.5232 0.3992 0.4535 0.7217 0.7215 0.3767 0.6232 0.2761 0.8366 0.8187 0.6198 0.1992 0.3271 0.3242 0.7078 0.1829 0.8430 0.3255 0.7128 0.6415 0.6537 0.3261 0.7063 0.3383 0.8132 0.8274 0.7865 0.8398 0.6087 0.8567 0.2424 0.8571 0.5002 0.5941 0.3231 0.8551 0.3442 0.7921 0.8362 0.7789 0.8425 0.7011 0.5252 0.8039 0.8556 0.8489 0.7004 0.8571 0.7044 0.8490 0.6994 0.8243 0.7526 0.8008 0.8444 0.8525 0.0595 0.0165 0.3972 0.8570 0.1355 0.8250 0.7918 0.6943 0.5123 0.4420 0.5217 0.1068 0.3317 0.1954 0.8075 0.7812 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 6 6 6 6 6 6 6 8 6 17 6 1 6 7 1 1 1 7 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 15.99491 12.00000 34.96885 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 1.00783 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1817.80073 5301.85230 6538.67138 0.99963 -0.02571 -0.00927 0.02564 0.99964 -0.00779 0.00946 0.00755 0.99993 1 0.04765 0.01634 0.01325 0.99282 0.34040 0.27601 56.23 102.51 124.67 149.16 166.81 192.96 201.77 278.65 297.15 359.73 366.07 392.71 440.81 446.55 481.01 532.62 564.33 631.99 710.78 755.62 809.83 832.99 926.03 973.88 1032.70 1183.16 1240.88 1309.11 1364.72 1388.10 1430.21 1445.35 1449.05 1474.51 1565.50 1599.68 1626.90 1655.64 1685.65 1687.77 1769.86 1792.63 1827.05 1855.13 1901.27 1941.17 1962.64 1999.69 2061.59 2098.59 2112.26 2205.95 2242.58 2261.27 2294.28 2304.40 2338.83 2352.40 2355.15 2366.69 2370.41 2382.96 2404.57 2540.66 2591.48 2607.39 2648.86 2659.89 4637.66 4653.14 4661.78 4727.11 4740.80 4756.26 4761.48 4827.23 4831.77 4836.67 4845.58 5058.36 5314.69 5374.59 5397.70 5489.47 0.277251 0.291779 0.292723 0.235185 -1030.733623 -1030.719095 -1030.718151 -1030.775689 1.929834D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1cc(cc(c1OC)Cl)[C@H](C[NH3+])N C44475305 RHF 6-31G(d) (6D,10F) C1 215.095116 |X|Y|Z| 53.181732 29.997447 15.616317 29.206206 6 6 6 |36.858105| |12.617473|36.858105| |7.543478|13.735034|36.858105| |4.998628|7.855811|13.726264|36.858105| |4.431065|6.828865|7.973963|13.742109|36.858105| |5.024115|7.912973|6.930536|7.944289|13.780863|36.858105| |7.569701|13.646096|7.954331|6.825442|7.895519|13.699798|36.858105| |6.768208|8.045820|5.258744|4.605848|5.228470|8.000730|14.155967|73.516695| |5.432214|5.837374|4.249424|3.827192|4.292427|5.974769|8.068725|23.874447|36.858105| |3.644791|4.752414|4.250809|4.783110|7.089618|10.990242|7.017228|11.376431|5.511181|448.794386| |3.777400|4.999543|7.556937|12.547667|7.539663|5.018512|4.420816|5.989879|2.946995|29.367997|36.858105| |3.864767|4.827033|7.440382|8.977185|5.614362|4.214724|4.008884|5.579064|2.771314|25.202318|17.562984|0.500000| |3.203780|4.045674|5.387928|7.593622|6.122078|4.349303|3.768828|5.337702|2.594668|27.530487|12.402048|0.248360|36.858105| |2.631506|3.139090|3.973723|4.995121|4.265289|3.285944|2.932557|4.337530|2.178304|22.141267|7.748024|0.195704|12.634696|53.358707| |2.607671|3.029404|3.841164|4.522860|3.743368|2.986375|2.758433|4.120850|2.075914|20.041882|6.753661|0.198784|9.038737|25.679951|0.500000| |2.550382|3.048263|3.841322|4.896281|4.243668|3.247059|2.872012|4.251842|2.173042|22.053400|7.771069|0.191339|9.338614|25.400088|0.322432|0.500000| |2.373765|2.791562|3.393004|4.159624|3.777341|3.002040|2.667724|4.023993|2.026029|20.991511|5.692444|0.143652|8.990324|25.688586|0.324628|0.318387|0.500000| |3.127517|3.951362|5.250397|7.496383|6.082958|4.289960|3.700414|5.235432|2.700347|27.231647|13.024660|0.257427|7.913960|9.668690|0.166163|0.252997|0.150815|53.358707| |17.597552|8.874113|5.806367|4.264892|3.986015|4.664317|6.898919|12.676248|5.407123|28.765258|3.311303|0.092763|2.948959|3.315694|0.066925|0.064959|0.062051|3.763334|0.500000| |17.566107|8.835867|5.965362|4.314139|3.957918|4.537972|6.575450|11.498415|6.003414|27.772228|3.367450|0.095429|2.835231|3.251156|0.065662|0.065363|0.060108|3.972942|0.302889|0.500000| |17.592764|8.872773|7.260659|4.753650|3.976650|4.188038|5.589638|8.749293|4.165995|25.051792|3.817670|0.113805|3.236219|3.675377|0.075894|0.072228|0.067183|4.251475|0.300877|0.302157|0.500000| |7.038398|8.973347|17.699961|8.918284|5.660108|4.980456|5.661065|7.549554|3.595374|27.516838|7.025041|0.230446|5.085437|5.407868|0.111660|0.105981|0.093154|6.745370|0.149611|0.156902|0.224438|0.500000| |3.544925|4.929501|5.637400|8.832019|17.713250|9.011671|5.650436|7.538074|3.659574|54.967153|6.902682|0.139533|6.269248|6.125910|0.105458|0.127017|0.113444|8.627440|0.090814|0.090175|0.090422|0.123743|0.500000| |4.398424|5.040528|3.964583|3.794811|4.470331|6.268296|7.098530|16.371453|17.617145|52.273979|2.953681|0.075725|2.601666|2.986321|0.057463|0.061431|0.056877|3.785526|0.118551|0.131477|0.098575|0.092657|0.109039|0.500000| |6.080370|6.071053|4.415381|3.821201|4.053431|5.230492|7.157566|16.381001|17.585605|36.035276|2.972635|0.079216|2.554113|2.947865|0.057874|0.060371|0.055473|3.727420|0.156833|0.210532|0.128517|0.106253|0.095378|0.299031|0.500000| |4.657995|4.643931|3.526266|3.198035|3.533766|4.671335|5.898624|16.886034|17.668355|37.327262|2.553194|0.067348|2.304664|2.672914|0.052259|0.054169|0.051238|3.199380|0.137097|0.142209|0.102645|0.085647|0.086282|0.299789|0.299496|0.500000| |3.010384|3.833476|4.782714|6.873988|6.664049|4.648133|3.798450|5.423293|2.634599|30.697288|8.741355|0.173855|17.643161|12.426558|0.180357|0.215342|0.228531|9.485724|0.078269|0.074749|0.082215|0.119374|0.214245|0.074593|0.070703|0.065101|0.500000| |3.346589|4.135958|5.420933|6.764432|5.430366|4.154697|3.763279|5.389787|2.568545|26.268145|8.684453|0.214941|17.653180|12.250008|0.224124|0.181701|0.207106|7.704076|0.086985|0.080404|0.095321|0.146294|0.145489|0.070238|0.070032|0.064005|0.300504|0.500000| |3.041712|3.898691|4.904129|7.176132|6.864490|4.719289|3.855531|5.458228|2.841462|30.730106|9.274477|0.183188|6.724842|7.903937|0.133466|0.197338|0.134272|25.840597|0.075404|0.079720|0.082186|0.122049|0.219639|0.083184|0.079001|0.068280|0.190330|0.138053|0.500000| |3.150665|3.882442|5.096689|6.509965|5.225344|3.950620|3.555682|5.095487|2.688264|25.180211|9.309893|0.236119|5.832491|7.516547|0.141147|0.189242|0.122000|25.865557|0.076159|0.083337|0.088226|0.138869|0.143629|0.076678|0.077346|0.064881|0.142821|0.128335|0.329912|0.500000| 1030.143246 -4466.279612 1485.473598 -106.547595 -2057.210363 1026.199487 -1031.010875 2.000842 3CD8000000000005 42013C422E0FFFFF 41932F091AC8590A 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF