Version2.4 2021-04-29T20:24:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H]1CCCCN1c2ccc(cc2N)C(F)(F)F C08702537 RHF 6-31G(d) (6D,7F) CC[C@@H]1CCCCN1c2ccc(cc2N)C(F)(F)F C01[X(C14H19F3N2)] 108 C1 323 CC[C@@H]1CCCCN1c1ccc(cc1N)C(F)(F)F CC[C@@H]1CCCCN1c1ccc(cc1N)C(F)(F)F CC[C@@H]1CCCCN1c2ccc(cc2N)C(F)(F)F InChIKey=XSMQCEWYJRYLGT-LLVKDONJSA-N InChI=1S/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3/t11-/m1/s1 InChI=1/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3/t11-/m1/s1 CC[C@@H]1CCCCN1c2ccc(cc2N)C(F)(F)F C01[X(C14H19F3N2)] 108 C01 323 CC[C@@H]1CCCCN1c1ccc(cc1N)C(F)(F)F CC[C@@H]1CCCC[N@]1[C]1[CH][CH][C]([CH][C]1N)C(F)(F)F CC[C@@H]1CCCCN1[C]2[CH][CH][C]([CH][C]2N)C(F)(F)F InChIKey=XSMQCEWYJRYLGT-LLVKDONJSA-N InChI=1S/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3/t11-/m1/s1 InChI=1/C14H19F3N2/c1-2-11-5-3-4-8-19(11)13-7-6-10(9-12(13)18)14(15,16)17/h6-7,9,11H,2-5,8,18H2,1H3/t11-/m1/s1 1534.2725097336 -948.4498978 1-A 6397.0678 72 251 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33136 -26.32533 -26.32495 -15.56095 -15.55997 -11.49437 -11.28099 -11.26279 -11.25802 -11.25401 -11.25272 -11.23991 -11.23631 -11.23515 -11.22209 -11.22148 -11.21891 -11.21408 -11.21188 -1.72630 -1.62496 -1.61965 -1.26259 -1.21617 -1.15010 -1.08715 -1.06457 -1.03439 -1.00421 -0.98973 -0.94976 -0.89013 -0.87573 -0.84703 -0.83898 -0.81119 -0.80770 -0.80308 -0.77921 -0.75990 -0.70758 -0.69908 -0.69426 -0.68941 -0.66327 -0.64745 -0.64367 -0.64011 -0.62938 -0.62718 -0.61934 -0.61048 -0.60747 -0.60394 -0.58511 -0.57492 -0.56405 -0.56191 -0.53504 -0.52391 -0.51284 -0.50767 -0.50136 -0.49655 -0.47773 -0.47391 -0.45463 -0.44768 -0.43877 -0.36630 -0.34423 -0.29948 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12320 0.15164 0.21724 0.22793 0.24307 0.24422 0.26807 0.27468 0.28588 0.29675 0.30337 0.30547 0.31505 0.31821 0.32718 0.33178 0.33375 0.34246 0.34975 0.35484 0.36652 0.37414 0.38230 0.38991 0.40458 0.40945 0.43413 0.43962 0.44962 0.45423 0.46330 0.46475 0.47084 0.49140 0.50336 0.50950 0.51539 0.57735 0.58546 0.62213 0.67979 0.68897 0.69867 0.70532 0.71460 0.72644 0.73469 0.75221 0.75859 0.76153 0.76793 0.78013 0.79221 0.80494 0.81162 0.82553 0.83082 0.83544 0.85727 0.85858 0.88122 0.89852 0.90319 0.93269 0.94014 0.94845 0.95485 0.96599 0.97339 0.97779 0.99890 1.02100 1.04340 1.04690 1.04989 1.07588 1.08476 1.09369 1.09704 1.11077 1.11320 1.11959 1.12978 1.14748 1.15884 1.16221 1.16738 1.17515 1.18404 1.18608 1.18990 1.19818 1.20119 1.21588 1.22307 1.23229 1.24189 1.24926 1.26573 1.26741 1.28784 1.29368 1.29808 1.31146 1.33541 1.34376 1.34953 1.35667 1.38041 1.39076 1.41089 1.43068 1.44870 1.46175 1.48296 1.48942 1.51002 1.52700 1.55875 1.59138 1.61306 1.62778 1.63479 1.64222 1.65435 1.66208 1.66793 1.67388 1.68323 1.68812 1.70840 1.73620 1.75685 1.76527 1.77838 1.80235 1.83745 1.84985 1.87522 1.90922 1.93960 1.95268 1.96360 1.96827 1.99867 2.02014 2.03488 2.06038 2.08041 2.09400 2.11551 2.13222 2.13957 2.15617 2.16161 2.16508 2.18479 2.19657 2.20752 2.21202 2.23997 2.24496 2.25957 2.26617 2.28205 2.28918 2.29331 2.31804 2.32177 2.33892 2.34930 2.35167 2.36703 2.37572 2.38408 2.40079 2.41536 2.41650 2.43087 2.44087 2.46744 2.47307 2.48490 2.49362 2.51988 2.53829 2.54711 2.54924 2.57599 2.61228 2.62547 2.63222 2.65153 2.66032 2.68438 2.69412 2.71769 2.73238 2.75916 2.76213 2.76862 2.78762 2.81253 2.83254 2.84131 2.86918 2.89230 2.91118 2.92093 2.93842 2.98765 3.01195 3.02160 3.03366 3.06127 3.10004 3.11762 3.12520 3.13632 3.16930 3.20995 3.23361 3.23829 3.28891 3.32312 3.38393 3.42795 3.43480 3.45727 3.51275 3.59508 3.84998 4.32796 4.52048 4.55140 4.58032 4.61769 4.63853 4.65602 4.73190 4.75126 4.77669 4.78091 4.86707 4.96389 4.96815 4.99184 5.07461 5.22254 5.28459 6.12585 11.50162 -3.8216 -1.3650 0.1187 4.0598 |XX|YY|ZZ|XY|XZ|YZ| -122.5516 -113.5863 -105.7515 0.8288 1.9643 -3.6252 |XX|YY|ZZ|XY|XZ|YZ| -8.5885 0.3768 8.2117 0.8288 1.9643 -3.6252 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 5.7398 -3.1830 12.9076 19.8096 -2.9598 5.3949 34.1990 -13.4801 2.3228 -1.2006 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -6180.5913 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69.789689 37.301295 12 6 7 11 1 |36.858105| |12.445653|36.858105| |7.402685|12.411464|36.858105| |6.862761|8.883004|17.389796|0.500000| |6.192834|7.522085|12.418334|0.247019|36.858105| |4.220804|4.877587|7.463183|0.187926|12.472869|36.858105| |3.559847|4.382695|6.465184|0.158222|7.613897|12.496365|36.858105| |3.787404|5.001010|7.748648|0.193982|6.616720|7.632010|12.514636|36.858105| |4.931256|7.679599|12.915525|0.250550|7.779496|6.571227|7.724694|13.014923|53.358707| |4.397142|6.587404|7.728270|0.188411|5.050216|4.441427|5.102041|7.958132|18.098672|36.858105| |3.986191|5.319308|6.060137|0.177089|4.171890|3.839045|4.227739|6.270024|10.497367|13.770760|36.858105| |3.324857|4.147225|4.290921|0.123540|3.226796|3.003018|3.279898|4.422998|6.925379|7.870312|13.735014|36.858105| |3.065396|3.830370|3.765132|0.102465|2.936495|2.707106|2.988267|3.870517|6.162215|6.862559|8.006566|13.796547|36.858105| |3.238255|4.228081|4.072661|0.104300|3.192508|2.888623|3.246150|4.174055|7.002708|7.920283|6.922890|7.923709|13.752588|36.858105| |3.830777|5.466649|5.460687|0.130501|4.087707|3.600711|4.144057|5.584325|10.658175|13.573843|7.923427|6.803458|7.902063|13.719167|36.858105| |3.725872|5.230190|5.066500|0.114939|4.163357|3.613539|4.168686|5.058934|9.324016|7.870663|5.183924|4.549890|5.175676|7.894983|13.728963|53.358707| |2.549130|3.011259|2.917177|0.080307|2.388496|2.231805|2.428638|2.985949|4.541252|4.452611|5.049823|7.582638|12.675065|7.687539|5.054754|5.303140|36.858105| |2.387714|2.737873|2.690836|0.076272|2.223493|2.103832|2.260035|2.753736|4.072458|3.841520|4.636118|6.997179|8.103312|5.272472|4.000839|4.319996|14.403482|97.533100| |2.537794|2.939625|2.730465|0.074418|2.260822|2.075407|2.214191|2.646448|4.106940|3.875320|4.166619|5.570974|8.128478|6.530038|4.507353|5.028063|14.369319|20.117452|97.533100| |2.243569|2.635224|2.604318|0.070906|2.196590|2.091989|2.316183|2.801589|4.119630|3.878239|4.163362|5.557922|8.131097|6.548907|4.515552|5.018065|14.361680|20.114607|20.180608|97.533100| |17.556479|8.828018|5.447077|0.142014|4.659190|3.426341|3.013675|3.222289|5.599598|3.913694|3.607818|3.158273|2.991827|3.158905|3.601630|4.803397|2.543057|5.346750|5.844212|5.010128|0.500000| |17.527487|8.754108|6.817308|0.207257|5.640319|4.125307|3.434384|3.693716|6.240628|4.167399|4.031356|3.359274|2.993186|3.044269|3.510896|4.478779|2.507721|5.406591|5.558789|4.936050|0.302150|0.500000| |17.571855|8.700069|6.511156|0.162933|6.672264|4.434976|3.579335|3.587419|6.065614|3.802389|3.402410|2.864626|2.675242|2.854144|3.379147|4.654435|2.260490|4.772219|5.055485|4.566673|0.302901|0.301518|0.500000| |8.939315|17.593161|8.863585|0.213006|5.500492|4.060727|3.868663|4.678334|9.646702|7.551482|6.397046|5.059224|4.645355|5.037560|6.311251|7.438676|3.542454|7.173026|7.822237|6.735940|0.220339|0.208565|0.173497|0.500000| |8.824964|17.540916|8.873035|0.174160|6.877816|4.571154|4.266761|4.673415|9.570106|6.026922|4.595469|3.747706|3.663263|4.275590|5.663336|8.332271|2.918892|5.848180|6.503856|5.863390|0.209525|0.172534|0.211988|0.304713|0.500000| |5.693470|7.037434|8.895422|0.174546|17.509122|8.860926|6.828886|5.765090|9.490387|4.731764|3.765376|3.009939|2.842890|3.191361|4.129088|6.162489|2.331160|4.812336|5.022602|4.876795|0.125781|0.134477|0.177163|0.143372|0.211922|0.500000| |6.982857|6.869949|8.856321|0.217139|17.572917|8.869731|5.536915|4.944953|7.659349|4.147978|3.638706|2.909985|2.644931|2.817134|3.455564|4.745525|2.199226|4.666969|4.742262|4.531396|0.140630|0.182485|0.234124|0.140633|0.168545|0.302759|0.500000| |3.718149|4.067347|5.463223|0.139092|8.830457|17.539753|8.804135|5.525346|6.689417|3.597507|3.156307|2.569697|2.363412|2.527266|3.074080|4.316409|1.992362|4.236310|4.210723|4.245485|0.086017|0.100158|0.112784|0.094993|0.109915|0.215494|0.212277|0.500000| |4.046835|4.469469|6.693291|0.197992|8.851407|17.497659|8.871898|6.850380|7.795073|4.168895|3.850124|3.013135|2.646155|2.736672|3.312018|4.349221|2.197156|4.743538|4.571272|4.605535|0.091433|0.116171|0.115611|0.107014|0.111227|0.173773|0.216263|0.303251|0.500000| |3.401324|4.214768|5.686963|0.131856|6.828326|8.852505|17.522296|8.895947|9.467242|4.790130|3.816595|3.060807|2.897714|3.254722|4.201475|6.188699|2.374126|4.896084|4.923076|5.157665|0.081514|0.088374|0.096333|0.102875|0.121053|0.200608|0.139898|0.214195|0.173807|0.500000| |3.004408|3.539561|4.850600|0.127616|5.514096|8.794782|17.532385|8.884477|7.632640|4.211987|3.714769|2.986424|2.718496|2.889567|3.525558|4.765814|2.259456|4.794518|4.610005|4.912648|0.072118|0.082149|0.084053|0.089458|0.095408|0.139477|0.123635|0.208984|0.215125|0.302180|0.500000| |3.230523|4.185810|5.649609|0.143217|4.938552|5.535587|8.850596|17.584192|12.521383|7.573048|6.013010|4.518931|4.097683|4.492505|5.913297|7.256686|3.161439|6.472140|6.183385|6.860722|0.079002|0.086967|0.084953|0.113386|0.112960|0.128924|0.108521|0.123577|0.140199|0.216151|0.212698|0.500000| |3.643930|4.567799|6.907937|0.205661|5.775561|6.859196|8.880560|17.426692|12.222929|6.910444|6.600083|4.591313|3.787151|3.832816|4.770409|5.619148|2.958693|6.330478|5.837560|6.176975|0.086140|0.103239|0.094769|0.122158|0.113174|0.132758|0.129446|0.140079|0.202174|0.174174|0.217035|0.302704|0.500000| |4.028004|5.086431|6.243202|0.207913|4.347461|4.121807|4.383501|6.419211|9.636014|8.965575|17.717954|8.948067|5.682443|4.977893|5.642271|5.710256|4.107597|9.036643|7.843043|7.835630|0.098786|0.118676|0.096106|0.160513|0.117554|0.104200|0.107192|0.092723|0.120687|0.105064|0.108712|0.159275|0.215285|0.500000| |3.010793|3.559310|3.686433|0.109915|2.872727|2.721026|2.916815|3.786732|5.626326|5.621618|8.898952|17.767888|8.902799|5.636583|4.919696|4.930451|6.967655|17.871092|11.655046|11.611201|0.080035|0.086647|0.072630|0.117603|0.088786|0.073852|0.073588|0.065450|0.077447|0.074987|0.075457|0.106425|0.113320|0.215558|0.500000| |2.896233|3.645585|3.439049|0.087685|2.823999|2.567973|2.866941|3.505415|5.682036|5.635776|4.977429|5.643928|8.919335|17.711242|8.930880|9.830692|7.163202|10.837466|15.411483|15.442890|0.080031|0.074996|0.072163|0.116881|0.105864|0.080057|0.070089|0.063721|0.067212|0.081549|0.071756|0.105261|0.089104|0.107939|0.124063|0.500000| |3.143743|4.128154|4.018240|0.094832|3.474652|3.128839|3.628696|4.240379|7.036777|5.873280|4.330555|4.046506|4.804594|7.319171|9.414979|26.018570|3.836379|6.941411|8.262389|8.558498|0.084273|0.078229|0.081468|0.119693|0.131791|0.105076|0.082760|0.078195|0.077634|0.111253|0.087684|0.128873|0.098634|0.099338|0.091778|0.215918|0.500000| |3.870236|5.495428|5.731210|0.124052|4.927632|4.267450|5.080530|5.956532|11.068542|7.542733|4.889179|4.073508|4.324748|5.860123|9.518098|26.020114|3.333583|6.347692|7.056553|7.149571|0.098673|0.094273|0.101391|0.147120|0.182912|0.155051|0.109899|0.103337|0.100835|0.162189|0.113961|0.170740|0.126886|0.115211|0.092325|0.147251|0.318283|0.500000| 947.318062 -5297.569600 1990.774950 -123.245940 -2482.722528 1534.272620 -948.449908 2.001195 3D12000000000003 42B8DA8B5A40B006 4246179850398005 411EA4FFFFFFFFFE 3BF1B578C0000000 41DA3AE6BEFFFFFD