Version2.4 2021-04-30T10:59:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H](C)c1ccccc1Oc2c(cccn2)CCl C40886985 RHF 6-31G(d) (6D,7F) CC[C@H](C)c1ccccc1Oc2c(cccn2)CCl C01[X(C16H18Cl1N1O1)] 105 C1 325 CC[C@@H](c1ccccc1Oc1ncccc1CCl)C CC[C@@H](c1ccccc1Oc1ncccc1CCl)C CC[C@H](C)c1ccccc1Oc2ncccc2CCl InChIKey=UGQNDJPAJUFQKD-LBPRGKRZSA-N InChI=1S/C16H18ClNO/c1-3-12(2)14-8-4-5-9-15(14)19-16-13(11-17)7-6-10-18-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1 InChI=1/C16H18ClNO/c1-3-12(2)14-8-4-5-9-15(14)19-16-13(11-17)7-6-10-18-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1 CC[C@H](C)c1ccccc1Oc2c(cccn2)CCl C01[X(C16H18Cl1N1O1)] 105 C01 325 CC[C@@H](c1ccccc1Oc1ncccc1CCl)C CC[C@@H]([C]1[CH][CH][CH][CH][C]1O[C]1[N][CH][CH][CH][C]1CCl)C CC[C@H](C)[C]1[CH][CH][CH][CH][C]1O[C]2[N][CH][CH][CH][C]2CCl InChIKey=UGQNDJPAJUFQKD-LBPRGKRZSA-N InChI=1S/C16H18ClNO/c1-3-12(2)14-8-4-5-9-15(14)19-16-13(11-17)7-6-10-18-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1 InChI=1/C16H18ClNO/c1-3-12(2)14-8-4-5-9-15(14)19-16-13(11-17)7-6-10-18-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1 1552.8805626504 -1205.1753899 1-A 5557.3287 73 252 325 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.80580 -20.60807 -15.56745 -11.34971 -11.29994 -11.29020 -11.28445 -11.26935 -11.25512 -11.23917 -11.23311 -11.22933 -11.22791 -11.22715 -11.22591 -11.22335 -11.21028 -11.20471 -11.20351 -10.53956 -8.00886 -8.00561 -8.00554 -1.45165 -1.27418 -1.15831 -1.14704 -1.09338 -1.08483 -1.05233 -1.01214 -1.00344 -0.96675 -0.93209 -0.89061 -0.87578 -0.84502 -0.83412 -0.80866 -0.76603 -0.74581 -0.71870 -0.68067 -0.67516 -0.66245 -0.63058 -0.62145 -0.61562 -0.61048 -0.60327 -0.59740 -0.59174 -0.57496 -0.57311 -0.55340 -0.54205 -0.53876 -0.53231 -0.52352 -0.51887 -0.50058 -0.49517 -0.48550 -0.45703 -0.45399 -0.44885 -0.44062 -0.43060 -0.42359 -0.39085 -0.33356 -0.32617 -0.31998 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10510 0.13929 0.14841 0.15487 0.20946 0.23429 0.23671 0.24476 0.26776 0.27230 0.28845 0.29619 0.30249 0.30725 0.31131 0.31267 0.31991 0.32727 0.33212 0.33864 0.35783 0.36196 0.37120 0.37951 0.38423 0.39779 0.40089 0.41152 0.43144 0.43974 0.44900 0.47194 0.48104 0.48876 0.50810 0.52159 0.52941 0.55084 0.56538 0.57848 0.59725 0.61852 0.64402 0.65630 0.67285 0.68475 0.68998 0.70494 0.72325 0.73727 0.73923 0.74335 0.74999 0.76005 0.76530 0.76715 0.77775 0.79618 0.80234 0.80387 0.80880 0.82111 0.83008 0.83219 0.84604 0.84804 0.85728 0.86699 0.87128 0.87598 0.88365 0.90040 0.90778 0.91706 0.92535 0.93299 0.94116 0.95458 0.98778 1.00877 1.02074 1.03801 1.06046 1.06623 1.07618 1.09440 1.09931 1.10489 1.10929 1.11340 1.11451 1.12500 1.12669 1.13506 1.13805 1.14933 1.15802 1.16393 1.17109 1.17526 1.18222 1.18822 1.19006 1.19717 1.20639 1.20847 1.21792 1.22281 1.23417 1.24817 1.26134 1.26467 1.28202 1.28724 1.29887 1.31016 1.32920 1.34069 1.34642 1.36367 1.37609 1.39059 1.39660 1.41948 1.44191 1.45164 1.48260 1.48966 1.49663 1.54182 1.56246 1.56989 1.60117 1.62084 1.63788 1.66086 1.67038 1.68922 1.70304 1.71074 1.71349 1.72858 1.74556 1.76818 1.77152 1.78337 1.79195 1.80099 1.83480 1.84526 1.89698 1.91869 1.97011 1.98991 2.00907 2.03915 2.07095 2.08159 2.09708 2.11484 2.13177 2.14303 2.14492 2.14920 2.18301 2.19009 2.21820 2.24242 2.25173 2.26659 2.27125 2.28538 2.29057 2.30244 2.30554 2.32905 2.34723 2.36092 2.39260 2.41176 2.42719 2.43962 2.45198 2.45869 2.48861 2.49897 2.52651 2.54024 2.54429 2.55264 2.57048 2.58528 2.61252 2.62004 2.63459 2.64465 2.65474 2.67221 2.67798 2.69330 2.69734 2.70929 2.71709 2.75548 2.77349 2.79733 2.85687 2.88302 2.89307 2.91572 2.93160 2.97018 2.99615 3.00181 3.04127 3.04950 3.06133 3.07524 3.11041 3.11682 3.12820 3.12928 3.18477 3.19335 3.23379 3.26020 3.30902 3.36304 3.43821 3.55917 3.66807 3.84236 3.86257 4.50166 4.52108 4.53743 4.55772 4.57713 4.59798 4.64992 4.65753 4.70490 4.71611 4.78332 4.78909 4.83014 4.85468 4.87066 5.00626 5.08074 5.14863 5.25575 11.56692 1.2479 -2.2452 1.0407 2.7715 |XX|YY|ZZ|XY|XZ|YZ| -105.5350 -120.3464 -119.1901 -7.4286 3.1857 3.5200 |XX|YY|ZZ|XY|XZ|YZ| 9.4888 -5.3226 -4.1662 -7.4286 3.1857 3.5200 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 30.5728 -9.5274 11.8244 -15.4808 -30.4227 10.8103 24.9625 -15.0299 -4.8345 -2.7138 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| 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1401.96 1423.72 1454.01 1501.39 1541.76 1550.08 1577.14 1593.07 1600.26 1601.05 1637.79 1679.80 1685.57 1721.37 1738.09 1754.05 1781.23 1782.66 1840.26 1883.78 1906.54 1907.09 1926.25 1959.06 2033.34 2043.25 2049.15 2070.35 2100.67 2112.52 2171.07 2203.94 2253.53 2253.87 2313.81 2329.56 2342.77 2349.34 2358.92 2362.78 2367.23 2376.06 2383.38 2402.80 2565.21 2583.57 2602.66 2615.99 4599.61 4606.20 4615.94 4659.33 4683.72 4689.24 4705.74 4717.35 4723.36 4758.01 4831.93 4845.01 4851.11 4859.68 4864.85 4866.44 4881.11 4899.83 0.328582 0.345669 0.346614 0.280550 -1204.846808 -1204.829721 -1204.828776 -1204.894840 2.215797D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC[C@H](C)c1ccccc1Oc2c(cccn2)CCl C40886985 RHF 6-31G(d) (6D,10F) C1 275.107692 |X|Y|Z| 54.781786 39.695758 31.313319 40.835367 13 6 7 8 11 1 1 |36.858105| |12.452372|36.858105| |7.387319|12.354526|36.858105| |6.945355|8.931134|17.598860|0.500000| |6.066215|7.426976|12.400031|0.249425|36.858105| |4.882753|7.560384|12.506485|0.249854|7.546525|36.858105| |4.118258|6.039981|7.491903|0.155649|6.162850|13.657920|36.858105| |3.210491|4.305177|4.981055|0.116416|4.344583|7.844474|13.786046|36.858105| |2.897698|3.746994|4.394389|0.110734|3.740677|6.774796|7.951023|13.742969|36.858105| |3.122686|4.032185|4.972423|0.133088|3.987590|7.850073|6.922814|7.977026|13.801326|36.858105| |3.943429|5.362192|7.473740|0.203962|5.259696|13.736547|8.050213|6.931291|7.965363|13.769089|36.858105| |3.907261|4.858386|6.582859|0.222459|4.777657|7.938240|5.226684|4.611787|5.238955|8.047587|13.760042|73.516695| |3.878478|4.598056|5.369166|0.182634|3.922856|5.801906|4.217730|3.814915|4.284736|6.003353|8.023072|25.251357|36.858105| |3.421180|3.722103|4.226597|0.146103|3.368413|4.224903|3.276389|3.010313|3.329447|4.345726|5.256218|14.538486|13.561675|36.858105| |3.137316|3.289424|3.470663|0.114393|2.828685|3.422675|2.789969|2.600956|2.841118|3.520279|4.021954|9.491048|8.059273|13.839593|36.858105| |3.172539|3.364282|3.355946|0.106015|2.689667|3.361682|2.805116|2.635513|2.862148|3.463865|3.868421|8.372110|7.044262|7.933231|13.687696|36.858105| |3.534769|3.980694|3.889839|0.119455|2.978998|4.052405|3.351979|3.141762|3.423959|4.189475|4.720212|9.695725|8.435497|7.006742|8.062211|13.866662|36.858105| |3.939533|4.795990|4.997321|0.154689|3.598224|5.544127|4.275911|3.927286|4.361102|5.758322|7.036604|14.804532|14.630870|7.965980|6.925007|8.000461|14.336191|53.358707| |3.088424|3.273097|3.878343|0.134453|3.326630|3.800730|3.003062|2.767178|3.036640|3.871820|4.585711|12.196392|7.522865|12.723885|7.573726|5.026484|4.519450|6.916790|36.858105| |3.490486|3.470516|4.133808|0.149123|3.745025|3.653937|2.894252|2.569983|2.680027|3.244860|3.969964|9.519337|5.376685|6.915932|5.305102|3.985071|3.676707|5.530140|10.528839|448.794386| |17.534478|8.770671|6.779957|0.208877|5.488841|4.571409|3.704152|2.970869|2.776724|3.083428|3.931439|7.395228|4.268025|3.905146|3.587085|3.544630|3.824260|5.711193|3.518295|33.273552|0.500000| |17.562583|8.720234|6.560170|0.167113|6.576555|4.402078|3.862368|3.024182|2.697305|2.855913|3.534078|6.175052|3.338854|3.015090|2.750794|2.728764|2.974146|4.494813|2.833610|26.370977|0.301596|0.500000| |17.544699|8.805933|5.427741|0.142357|4.600497|4.079210|3.623103|2.929936|2.654771|2.813338|3.414738|5.975723|3.444097|3.076528|2.929360|3.056579|3.407746|4.953694|2.742841|24.249437|0.301754|0.302558|0.500000| |8.886449|17.549833|8.882313|0.212813|5.473630|7.190392|5.718699|4.331986|3.915096|4.299272|5.658127|9.174673|5.250044|4.073565|3.672453|3.924354|4.923655|8.177471|3.388307|27.460401|0.209262|0.172920|0.216703|0.500000| |8.856283|17.513350|8.801788|0.174402|6.806976|6.793349|6.505599|4.560790|3.746425|3.794458|4.730111|7.237323|3.799217|3.125119|2.808405|2.901396|3.420434|5.480318|2.800101|23.508380|0.172911|0.211677|0.211387|0.304193|0.500000| |5.452573|6.760785|8.713669|0.173931|17.541157|6.676588|6.543464|4.551899|3.703554|3.722761|4.611251|7.103144|3.369271|2.894680|2.495179|2.423042|2.703764|4.371869|2.826798|24.789930|0.129343|0.169115|0.121878|0.140058|0.202412|0.500000| |6.684198|6.692901|8.760694|0.217609|17.571528|5.495486|4.615633|3.496605|3.105403|3.328535|4.251584|7.359845|3.582647|3.217182|2.754613|2.601801|2.811980|4.470068|3.226115|30.892148|0.172503|0.226222|0.136742|0.137900|0.165892|0.301946|0.500000| |4.611719|5.438314|8.776412|0.212797|17.563303|7.002792|5.771541|4.326839|3.845868|4.149242|5.368975|8.796613|3.873771|3.381437|2.784132|2.591265|2.828411|4.665550|3.482373|31.340674|0.123082|0.135586|0.102456|0.123217|0.140006|0.301545|0.302301|0.500000| |4.316595|6.238029|6.977441|0.140824|6.509864|8.922344|17.720756|8.978256|5.663829|4.978194|5.694354|7.484530|3.558878|2.879796|2.508414|2.532284|2.972387|4.941292|2.673735|21.398493|0.103473|0.116284|0.106254|0.152927|0.211399|0.221145|0.136103|0.158863|0.500000| |2.877070|3.712945|4.075326|0.096354|3.762286|5.610001|8.935286|17.716076|8.902433|5.659839|4.982162|6.505487|3.148866|2.575912|2.277333|2.321816|2.724400|4.448076|2.394358|18.084941|0.073373|0.076534|0.074381|0.102778|0.112972|0.113588|0.086483|0.103617|0.217122|0.500000| |2.498841|3.110964|3.521210|0.090728|3.107046|4.901099|5.646241|8.888198|17.720821|8.933903|5.658040|7.530515|3.642466|2.953059|2.581949|2.614039|3.069984|5.082560|2.723803|19.180629|0.066879|0.065143|0.064626|0.090434|0.087063|0.086240|0.073666|0.089124|0.124388|0.213826|0.500000| |2.771082|3.415741|4.076987|0.114478|3.371249|5.627132|4.979205|5.649797|8.888028|17.729462|8.969442|13.216639|6.032218|4.569187|3.710902|3.604384|4.249611|7.662589|4.083590|25.944534|0.077548|0.070578|0.070194|0.101950|0.088565|0.086909|0.080925|0.098291|0.107974|0.123971|0.213864|0.500000| |2.801720|2.853147|3.000009|0.097782|2.540758|2.919383|2.435159|2.284512|2.475928|2.990611|3.344000|7.615562|5.686267|8.967656|17.703746|8.883034|5.692709|6.775433|6.996489|41.721397|0.089114|0.069614|0.073240|0.086297|0.068691|0.062619|0.069814|0.070007|0.061697|0.056357|0.063395|0.087822|0.500000| |2.849299|2.945393|2.873282|0.088818|2.368510|2.856718|2.457022|2.330414|2.505105|2.934321|3.193719|6.617317|5.043927|5.633608|8.832775|17.750999|8.920164|7.750356|4.080331|27.349777|0.087667|0.068841|0.078051|0.094253|0.072002|0.060089|0.064318|0.063278|0.062613|0.058025|0.064607|0.084734|0.212206|0.500000| |3.364332|3.786233|3.530413|0.103828|2.749781|3.705957|3.210949|3.053877|3.278041|3.817276|4.133876|7.830101|5.939153|5.022233|5.681536|8.921897|17.716791|12.717465|3.602088|24.644454|0.098086|0.078715|0.093155|0.132207|0.093240|0.070950|0.072142|0.071808|0.080281|0.074878|0.082887|0.106084|0.124247|0.213437|0.500000| |2.681713|2.786397|3.185691|0.106092|2.811432|3.137783|2.578158|2.421546|2.658905|3.288391|3.699276|8.959630|5.620664|8.917069|7.153484|4.720640|4.024309|5.762992|17.673829|65.291189|0.084232|0.069013|0.067540|0.080269|0.067509|0.067840|0.076654|0.081480|0.064603|0.059216|0.067770|0.098054|0.214966|0.111457|0.091261|0.500000| |2.940855|3.207297|3.952995|0.133673|3.457715|4.054762|3.205506|2.992962|3.350501|4.369564|5.088801|13.672677|7.035223|8.883137|5.680925|4.225689|4.051506|6.499392|17.712188|65.281688|0.090444|0.076029|0.072151|0.090958|0.077438|0.081682|0.090850|0.104130|0.078090|0.071346|0.083290|0.130297|0.143874|0.097022|0.092111|0.300578|0.500000| 1204.280149 -5939.737620 2109.474955 -132.073560 -2758.056076 1552.880674 -1205.175402 2.000743 3D0200000000000C 42BC808E2F718001 4248FCFAE6F6CB67 40ECB80000000003 37B16C2614EA0800 4209C1E7D4DFFFFF