Version2.4 2021-04-27T09:03:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](Cc1cc(cc2c1[nH]cc2)F)[NH3+] C44463513 RHF 6-31G(d) (6D,7F) C[C@@H](Cc1cc(cc2c1[nH]cc2)F)[NH3+] C01[X(C11H14F1N2)] 78 C1 238 Fc1cc(C[C@@H]([NH3+])C)c2c(c1)cc[nH]2 Fc1cc(C[C@@H]([NH3+])C)c2c(c1)cc[nH]2 C[C@H]([NH3+])Cc1cc(F)cc2cc[nH]c12 InChIKey=SJGLVXRGGMIRIR-ZETCQYMHSA-O InChI=1S/C11H13FN2/c1-7(13)4-9-6-10(12)5-8-2-3-14-11(8)9/h2-3,5-7,14H,4,13H2,1H3/p+1/t7-/m0/s1 InChI=1/C11H13FN2/c1-7(13)4-9-6-10(12)5-8-2-3-14-11(8)9/h2-3,5-7,14H,4,13H2,1H3/p+1/t7-/m0/s1/fC11H14FN2/h13H/q+1 C[C@@H](Cc1cc(cc2c1[nH]cc2)F)[NH3+] C01[X(C11H14F1N2)] 78 C01 238 Fc1cc(C[C@@H]([NH3+])C)c2c(c1)cc[nH]2 C[C@@H](C[C]1[CH][C]([CH][C]2[C]1NC=[CH]2)F)[NH3] C[C@H]([NH3])C[C]1[CH][C](F)[CH][C]2C=CN[C]12 InChIKey=HRTXWMFIQBZCTB-ZETCQYMHSA-N InChI=1S/C11H14FN2/c1-7(13)4-9-6-10(12)5-8-2-3-14-11(8)9/h2-3,5-7,14H,4H2,1,13H3/t7-/m0/s1 InChI=1/C11H14FN2/c1-7(13)4-9-6-10(12)5-8-2-3-14-11(8)9/h2-3,5-7,14H,4H2,1,13H3/t7-/m0/s1 897.6424721339 -632.8249379 1-A 2949.2320 51 187 238 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.40824 -15.87467 -15.72362 -11.47386 -11.43052 -11.40202 -11.39135 -11.38970 -11.38443 -11.38181 -11.36156 -11.35543 -11.34754 -11.32610 -1.72706 -1.50146 -1.42009 -1.28195 -1.24443 -1.19226 -1.14430 -1.11187 -1.09419 -1.02072 -0.97021 -0.95262 -0.94680 -0.94325 -0.90701 -0.87094 -0.84045 -0.82501 -0.80833 -0.79052 -0.77814 -0.76256 -0.73886 -0.73052 -0.71876 -0.71156 -0.69317 -0.68584 -0.68464 -0.67461 -0.66724 -0.66588 -0.60845 -0.58650 -0.50799 -0.42238 -0.41126 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1.09980 1.10992 1.11765 1.13600 1.16414 1.18496 1.21832 1.25240 1.28695 1.29123 1.33201 1.33764 1.38901 1.39773 1.41062 1.43674 1.44403 1.47272 1.49000 1.52477 1.53089 1.54472 1.56671 1.60395 1.60917 1.62105 1.62822 1.65415 1.68071 1.70728 1.73080 1.76387 1.78134 1.84344 1.88130 1.90772 1.93830 1.96697 1.99417 2.01001 2.02028 2.03011 2.03571 2.04092 2.07824 2.09978 2.11377 2.13262 2.14661 2.15719 2.16837 2.19134 2.20754 2.23464 2.26474 2.28514 2.29421 2.33273 2.35180 2.36516 2.41067 2.42250 2.43768 2.44160 2.45399 2.46184 2.48180 2.49748 2.51550 2.53156 2.57379 2.60281 2.62725 2.64992 2.67293 2.68632 2.70142 2.75100 2.78817 2.80693 2.83949 2.88339 2.89040 2.91492 2.93739 2.96891 3.01494 3.06271 3.11428 3.14916 3.20779 3.31615 3.37124 3.40693 3.54630 3.74159 4.00824 4.31751 4.40977 4.43618 4.46011 4.48522 4.53650 4.60625 4.65095 4.72939 4.79328 4.81886 5.07327 5.76640 11.02297 -10.7623 -0.7726 3.3435 11.2962 |XX|YY|ZZ|XY|XZ|YZ| -41.6414 -66.3063 -73.0323 -11.5948 -6.0682 5.9707 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0.7945 0.4340 0.7380 0.4216 0.8347 0.7682 0.5863 0.5231 0.5633 0.5757 0.3704 0.7955 0.5753 0.7085 0.4559 0.4777 0.3507 0.2350 0.8467 0.2499 0.6619 0.7393 0.5556 0.8202 0.8287 0.8559 0.8367 0.2386 0.7662 0.4459 0.3019 0.4201 0.6377 0.8426 0.6861 0.3622 0.2944 0.6518 0.6865 0.4931 0.2635 0.4389 0.7244 0.6633 0.8311 0.7567 0.8098 0.7278 0.8563 0.8557 0.8484 0.7803 0.4898 0.5247 0.6400 0.8568 0.8571 0.0711 0.0720 0.8473 0.8571 0.6909 0.5951 0.4691 0.4768 0.8387 0.2873 0.1345 0.7731 0.8101 0.3874 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 6 6 1 6 6 6 6 6 6 6 7 1 6 6 9 7 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 18.99840 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 2041.81108 3238.98158 4821.07543 0.99863 -0.05228 0.00189 0.05227 0.99862 0.00418 -0.00211 -0.00408 0.99999 1 0.04242 0.02674 0.01797 0.88389 0.55719 0.37434 66.52 104.05 124.94 238.30 328.47 342.81 363.83 411.19 417.68 442.86 523.54 576.75 602.44 626.78 668.01 719.03 773.79 868.83 940.67 981.81 988.93 1041.72 1163.27 1194.08 1235.35 1265.24 1378.83 1396.15 1399.81 1438.79 1450.75 1485.43 1491.40 1504.98 1555.01 1614.94 1689.22 1696.76 1743.88 1754.22 1810.39 1884.70 1898.78 1946.69 1969.65 2004.88 2073.12 2098.55 2142.55 2209.10 2220.61 2271.92 2274.28 2288.70 2341.76 2350.55 2356.26 2385.75 2405.36 2468.54 2585.99 2610.93 2618.83 2629.74 4627.38 4641.16 4698.87 4721.57 4754.05 4764.74 4848.45 4902.22 4951.00 4980.22 5186.22 5328.99 5382.82 5592.73 0.256257 0.268205 0.269150 0.217792 -632.568681 -632.556733 -632.555788 -632.607146 1.722556D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@H](Cc1cc(cc2c1[nH]cc2)F)[NH3+] C44463513 RHF 6-31G(d) (6D,10F) C1 193.114102 |X|Y|Z| 41.629975 31.889334 14.108640 26.556994 9 6 7 8 1 |36.858105| |12.525318|36.858105| |8.827394|17.624835|0.500000| |7.415534|12.407302|0.245082|36.858105| |4.875358|7.511091|0.191385|12.593154|36.858105| |3.983504|5.489875|0.136560|7.557739|13.736588|36.858105| |3.149058|4.103179|0.109252|5.008014|7.888459|13.670123|36.858105| |2.892151|3.738484|0.105663|4.375605|6.700330|7.852292|13.926248|36.858105| |3.185227|4.229085|0.126106|4.957411|7.783159|6.881067|8.066800|13.644823|36.858105| |4.074871|5.847160|0.176458|7.479496|13.654637|8.032516|6.980595|7.854095|13.577052|36.858105| |4.014694|5.416946|0.181458|6.138748|7.562788|5.137137|4.659082|5.338122|8.472615|13.790336|53.358707| |4.349739|5.603352|0.187559|6.350658|6.604642|4.524357|3.958721|4.285075|5.999794|9.035313|26.067398|0.500000| |3.140420|3.960297|0.128700|4.294533|5.285023|4.185385|4.202480|5.271060|8.519745|8.526386|18.787936|0.254032|36.858105| |2.835317|3.586784|0.111422|3.957872|5.260763|4.557763|5.056490|7.320111|13.224158|8.344204|11.572128|0.168048|14.167264|36.858105| |2.729398|3.369419|0.088604|3.932635|5.289395|8.192624|14.357939|8.178419|5.317770|4.697772|4.788403|0.086306|3.283696|3.874995|97.533100| |7.700309|12.507713|0.255519|7.693592|6.546128|5.781644|4.416936|3.865059|4.071091|5.085280|5.974196|0.117113|3.487227|3.368166|8.417927|53.358707| |6.945464|8.991116|0.226062|5.653330|5.025749|4.536135|3.748044|3.414509|3.607800|4.306276|5.350813|0.105339|3.242329|3.115183|7.352501|25.670818|0.500000| |5.670320|9.064345|0.219542|7.329801|7.751473|7.256780|5.534860|4.737555|4.874084|5.958566|6.484462|0.120553|3.824755|3.836859|10.151528|25.566456|0.322257|0.500000| |7.155714|9.011680|0.180525|6.878775|5.721666|5.555211|4.204564|3.542813|3.582812|4.325598|5.049548|0.100337|3.024295|2.966271|8.389381|25.652939|0.324771|0.324847|0.500000| |17.595300|8.912043|0.211363|6.756209|4.505257|3.609639|2.910083|2.730610|3.064509|3.936185|5.549984|0.129150|3.178927|2.796869|5.665184|7.589856|0.142430|0.126050|0.144019|0.500000| |17.562170|8.767648|0.212099|5.424129|4.049386|3.435278|2.829187|2.641340|2.890975|3.559138|4.867907|0.105823|2.902720|2.631025|5.609158|9.528309|0.205414|0.143879|0.178037|0.302715|0.500000| |17.552888|8.786080|0.172694|6.750575|4.521479|3.924208|3.075007|2.749601|2.932179|3.651484|4.722194|0.102649|2.783379|2.578097|6.143686|9.401368|0.168054|0.144700|0.209214|0.302277|0.299845|0.500000| |6.854443|8.978439|0.213332|17.556261|8.820395|5.723880|4.216386|3.897176|4.577759|6.827119|8.797829|0.209608|4.430481|3.882677|7.617631|7.620150|0.126254|0.147078|0.141463|0.204040|0.140383|0.168927|0.500000| |6.877860|8.836446|0.173528|17.544494|8.881087|7.241964|4.741362|3.934666|4.153522|5.579474|6.282321|0.131807|3.508304|3.345583|8.869511|9.389465|0.142361|0.177835|0.200029|0.170228|0.140275|0.204734|0.305199|0.500000| |3.997962|5.183898|0.122298|6.933547|8.852232|17.705050|8.969233|5.645489|4.957843|5.661515|5.587254|0.105424|3.413220|3.625462|16.992916|7.750066|0.123348|0.185562|0.167821|0.099048|0.095324|0.115124|0.145933|0.218670|0.500000| |2.496990|3.108745|0.088273|3.510623|4.864286|5.615746|8.976143|17.745385|8.782012|5.581387|5.869799|0.099172|4.552891|6.439516|16.646985|4.420347|0.082038|0.107715|0.083958|0.065863|0.064403|0.066373|0.088934|0.089843|0.124725|0.500000| |2.890184|3.480515|0.113409|3.650470|4.171099|3.406731|3.400435|4.098423|5.791879|5.878396|12.190449|0.214640|17.798101|8.711290|6.243827|4.155115|0.080622|0.090474|0.074330|0.082769|0.075430|0.071046|0.107217|0.084741|0.080125|0.103036|0.500000| |2.455483|3.005797|0.092052|3.249268|4.129666|3.804605|4.372042|6.266561|8.462754|5.737182|7.921479|0.127727|8.822900|17.804397|8.018689|3.937613|0.075677|0.090693|0.071991|0.067288|0.064212|0.062740|0.088632|0.078774|0.087097|0.175474|0.198909|0.500000| 632.109569 -3261.259053 1184.004868 -85.322862 -1530.467478 897.642537 -632.824941 2.001132 4037FFFFFFFFFFFA 41F597CACC1FFFFD 418AD57D43431B53 40B254FFFFFFFFFF 3BD79CA100000000 4160E2163FFFFFFF