Version2.4 2021-04-30T11:12:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(cc(cc1Cl)Cl)NC(=O)C2(CCOCC2)C#N C44764800 RHF 6-31G(d) (6D,7F) c1c(cc(cc1Cl)Cl)NC(=O)C2(CCOCC2)C#N C01[X(C13H12Cl2N2O2)] 87 C1 317 N#CC1(CCOCC1)C(=O)Nc1cc(Cl)cc(c1)Cl N#CC1(CCOCC1)C(=O)Nc1cc(Cl)cc(c1)Cl Clc1cc(Cl)cc(NC(=O)C2(CCOCC2)C#N)c1 InChIKey=NEPPBGUJXGFMSC-UHFFFAOYSA-N InChI=1S/C13H12Cl2N2O2/c14-9-5-10(15)7-11(6-9)17-12(18)13(8-16)1-3-19-4-2-13/h5-7H,1-4H2,(H,17,18) InChI=1/C13H12Cl2N2O2/c14-9-5-10(15)7-11(6-9)17-12(18)13(8-16)1-3-19-4-2-13/h5-7H,1-4H2,(H,17,18)/f/h17H c1c(cc(cc1Cl)Cl)NC(=O)C2(CCOCC2)C#N C01[X(C13H12Cl2N2O2)] 87 C01 317 N#CC1(CCOCC1)C(=O)Nc1cc(Cl)cc(c1)Cl N#CC1(CCOCC1)C(=O)N[C]1[CH][C]([CH][C]([CH]1)Cl)Cl Cl[C]1[CH][C](Cl)[CH][C]([CH]1)NC(=O)C2(CCOCC2)C#N InChIKey=NEPPBGUJXGFMSC-UHFFFAOYSA-N InChI=1S/C13H12Cl2N2O2/c14-9-5-10(15)7-11(6-9)17-12(18)13(8-16)1-3-19-4-2-13/h5-7H,1-4H2,(H,17,18) InChI=1/C13H12Cl2N2O2/c14-9-5-10(15)7-11(6-9)17-12(18)13(8-16)1-3-19-4-2-13/h5-7H,1-4H2,(H,17,18)/f/h17H 1591.0893130694 -1676.8686015 1-A 8484.1705 77 240 317 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84145 -104.83653 -20.57805 -20.56740 -15.63898 -15.60367 -11.39654 -11.32658 -11.32367 -11.32363 -11.32163 -11.30052 -11.29451 -11.29449 -11.26651 -11.26329 -11.26104 -11.26103 -11.25674 -10.57486 -10.56996 -8.04427 -8.04085 -8.04083 -8.03937 -8.03594 -8.03594 -1.44011 -1.40707 -1.29865 -1.26189 -1.21934 -1.16830 -1.14952 -1.10977 -1.06420 -1.03664 -1.01418 -0.96252 -0.90479 -0.89037 -0.85140 -0.83636 -0.80918 -0.77092 -0.72765 -0.71791 -0.70240 -0.68182 -0.67504 -0.66687 -0.65327 -0.64729 -0.62133 -0.61269 -0.60775 -0.60387 -0.59349 -0.57732 -0.56943 -0.56467 -0.55489 -0.53727 -0.53618 -0.52468 -0.51351 -0.51308 -0.49880 -0.48216 -0.47468 -0.47258 -0.46077 -0.45265 -0.43935 -0.42447 -0.35128 -0.33852 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10213 0.10952 0.16715 0.17623 0.18172 0.18966 0.20498 0.22286 0.24184 0.25930 0.27450 0.27481 0.29112 0.29846 0.30260 0.30779 0.30903 0.32435 0.32493 0.33602 0.35111 0.35782 0.38413 0.39216 0.39538 0.41391 0.41579 0.42345 0.44797 0.45300 0.45788 0.46476 0.49987 0.51191 0.55068 0.57600 0.58691 0.59270 0.60390 0.62121 0.62383 0.63174 0.64339 0.66842 0.67871 0.69678 0.69740 0.71195 0.73021 0.73947 0.74317 0.75713 0.77083 0.78637 0.79217 0.79592 0.80927 0.81011 0.81903 0.83161 0.83762 0.83970 0.85712 0.86307 0.86993 0.88141 0.88628 0.91796 0.91968 0.93725 0.95946 0.97052 0.97966 0.98913 1.00393 1.00757 1.02107 1.03410 1.04556 1.05851 1.06007 1.06982 1.07267 1.08147 1.09173 1.10442 1.10714 1.11590 1.12517 1.13550 1.13864 1.14301 1.15122 1.15897 1.16609 1.17596 1.18258 1.18735 1.18929 1.20283 1.21406 1.22585 1.23095 1.23681 1.25251 1.27053 1.27174 1.28343 1.33555 1.35038 1.35051 1.36692 1.37678 1.38787 1.41520 1.42960 1.44853 1.46394 1.46744 1.50420 1.51078 1.51898 1.54715 1.57811 1.59121 1.62284 1.63169 1.64744 1.65259 1.66974 1.68707 1.70533 1.71713 1.71756 1.75106 1.78579 1.78652 1.78967 1.80007 1.80949 1.82257 1.84898 1.85547 1.90388 1.92585 1.94037 1.96459 1.97221 2.01583 2.03628 2.04912 2.07053 2.09535 2.10498 2.12454 2.13736 2.14845 2.18054 2.20157 2.20490 2.22090 2.25167 2.26373 2.27425 2.28404 2.28529 2.29595 2.32221 2.34928 2.35800 2.36573 2.37720 2.41355 2.42590 2.42719 2.43786 2.43871 2.45682 2.46088 2.46516 2.48826 2.52471 2.56216 2.60302 2.62232 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298.02758 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 11.4734 23.1632 58.5335 65.5087 132.1649 149.0701 160.9062 173.1465 177.4335 220.3916 230.1456 247.4970 275.5363 287.5123 304.2535 347.6711 399.6847 433.0258 444.9030 471.2976 498.4028 509.5300 568.3295 595.6440 614.3314 619.1856 651.0709 655.4003 658.9736 711.1789 749.5282 811.0307 874.8618 905.2275 915.8674 946.4848 978.2358 990.8097 1006.1017 1011.7268 1030.4680 1053.1375 1079.6074 1085.3552 1108.2993 1160.9750 1174.0483 1222.6616 1234.2938 1235.0392 1245.3143 1299.4916 1299.6655 1342.5864 1354.6638 1402.1891 1417.0106 1433.5734 1442.2027 1457.8769 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0.3054 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 6 6 6 6 6 6 17 17 7 6 8 6 6 6 8 6 6 6 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 34.96885 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 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 3128.9131 12975.2407 15428.3499 1.00000 -0.00165 -0.00000 0.00165 1.00000 -0.00000 0.00000 0.00000 1.00000 1 0.02768 0.00668 0.00561 0.57679 0.13909 0.11698 16.51 33.33 84.22 94.25 190.16 214.48 231.51 249.12 255.29 317.09 331.13 356.09 396.44 413.67 437.75 500.22 575.06 623.03 640.12 678.09 717.09 733.10 817.70 857.00 883.89 890.87 936.75 942.97 948.12 1023.23 1078.40 1166.89 1258.73 1302.42 1317.73 1361.78 1407.46 1425.55 1447.56 1455.65 1482.61 1515.23 1553.31 1561.58 1594.60 1670.38 1689.19 1759.14 1775.87 1776.95 1791.73 1869.68 1869.93 1931.68 1949.06 2017.44 2038.76 2062.59 2075.01 2097.56 2141.34 2196.63 2202.85 2268.39 2276.24 2314.39 2336.87 2359.14 2385.70 2405.14 2501.86 2577.28 2593.04 2818.66 3738.65 4588.42 4599.55 4656.89 4658.67 4739.60 4744.14 4761.45 4766.93 4873.14 4930.40 5010.62 5567.89 0.252880 0.269060 0.270004 0.205950 -1676.615721 -1676.599542 -1676.598598 -1676.662651 2.148348D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1c(cc(cc1Cl)Cl)NC(=O)C2(CCOCC2)C#N C44764800 RHF 6-31G(d) (6D,10F) C1 298.027583 |X|Y|Z| 81.709992 38.827171 17.322893 38.019854 14 6 7 8 12 1 1 |36.858105| |13.712727|36.858105| |7.906126|13.685281|36.858105| |6.882746|7.959525|13.825852|36.858105| |7.848628|6.821779|7.899836|13.781268|36.858105| |13.769687|8.000811|6.942995|8.069518|13.799889|36.858105| |7.080713|4.788412|4.248881|4.806039|7.082167|10.949767|448.794386| |4.227062|4.774208|7.074530|10.955124|7.062132|4.802064|28.429060|448.794386| |7.721282|13.527815|8.014610|5.220839|4.537531|5.145740|29.653074|30.207252|53.358707| |6.307164|7.661310|5.177185|3.914364|3.671233|4.332971|27.566713|24.000142|19.130192|36.858105| |6.647729|6.550428|4.461035|3.626506|3.620269|4.522589|30.462514|22.175289|11.472731|15.925512|73.516695| |4.184798|4.958900|3.951826|3.110549|2.877417|3.218649|21.568152|20.475346|10.463977|12.327505|14.353054|36.858105| |3.574186|3.976902|3.275962|2.695652|2.549639|2.851307|19.865660|18.124363|7.323828|7.563673|11.614155|12.287844|36.858105| |2.800999|3.073535|2.664237|2.253857|2.132880|2.332961|16.657183|15.694081|5.324310|4.919400|7.925767|7.512587|12.489588|36.858105| |2.649634|2.851826|2.470861|2.115746|2.022852|2.222168|16.106917|14.769249|4.841751|4.504914|7.568718|6.592524|7.897313|13.624503|73.516695| |2.800975|3.073483|2.664177|2.253810|2.132846|2.332935|16.657099|15.693728|5.324246|4.919399|7.925884|7.512572|6.648263|8.148114|24.221355|36.858105| |3.574137|3.976790|3.275849|2.695571|2.549580|2.851260|19.865510|18.123811|7.323679|7.563704|11.614553|12.287922|7.569248|6.648280|14.039657|12.489573|36.858105| |3.695429|4.645239|4.060872|3.139959|2.782740|2.965278|19.538961|21.425244|9.523021|7.595832|9.396070|12.861279|7.704629|6.261729|9.482562|6.261680|7.704610|36.858105| |3.274473|4.136812|3.901968|3.050966|2.644799|2.727424|17.975556|21.646791|7.728137|5.455771|7.288954|7.279795|5.508144|5.004696|7.724261|5.004633|5.508093|16.772992|53.358707| |17.853836|8.881023|5.630522|4.967827|5.624299|8.929066|54.186097|27.438209|9.478756|6.864405|15.294679|4.429128|3.859364|2.980355|5.066656|2.980359|3.859376|3.672391|4.311482|0.500000| |5.624725|8.864403|17.735937|8.959986|5.641000|4.989828|27.517488|54.277594|10.034275|4.839047|7.113713|3.982292|3.273274|2.711109|4.435404|2.711037|3.273148|4.404417|6.061949|0.123637|0.500000| |5.607774|4.930384|5.629420|8.886714|17.782545|8.890429|53.878875|53.663676|4.920688|3.049862|5.409924|2.477589|2.236245|1.907196|3.233203|1.907167|2.236196|2.408920|3.148907|0.123937|0.124160|0.500000| |5.752038|9.367506|7.747107|4.968801|4.088094|4.315341|25.560894|30.708900|26.057437|9.451108|10.876825|7.427393|5.163479|3.928385|6.261715|3.928265|5.163213|8.530560|10.059283|0.142757|0.237584|0.092672|0.500000| |3.590049|4.059949|3.410817|2.798828|2.620471|2.893600|19.941667|18.900296|7.323239|6.736937|10.166042|8.736932|17.553604|8.825606|10.126414|4.962684|5.493673|7.123433|7.492765|0.104980|0.095486|0.063792|0.147024|0.500000| |3.693755|3.885501|3.130477|2.632646|2.559944|2.934932|20.982068|17.508779|6.783003|7.287588|13.377422|8.921017|17.615979|8.887685|12.602454|5.824519|6.847757|5.632492|5.840430|0.115757|0.084371|0.062571|0.125320|0.301340|0.500000| |2.636951|2.960462|2.640620|2.225856|2.072448|2.223508|15.715014|15.760831|5.122072|4.437584|6.871745|6.694726|8.791247|17.496811|16.544524|7.266797|5.792083|6.844240|7.981471|0.076055|0.076370|0.051602|0.109707|0.213386|0.173444|0.500000| |2.562429|2.748027|2.406522|2.075765|1.986324|2.171030|15.787715|14.574427|4.571467|4.101939|6.932348|5.487349|8.866539|17.621081|16.941632|5.876462|4.973596|4.725810|5.459518|0.076045|0.067526|0.049790|0.092647|0.210658|0.216536|0.301655|0.500000| |2.636929|2.960410|2.640556|2.225807|2.072414|2.223484|15.714932|15.760449|5.122007|4.437580|6.871820|6.694709|5.792065|7.266818|16.544592|17.496829|8.791262|6.844165|7.981317|0.076055|0.076368|0.051601|0.109703|0.129750|0.133730|0.217548|0.147937|0.500000| |2.562399|2.747964|2.406446|2.075704|1.986278|2.170997|15.787598|14.573948|4.571400|4.101940|6.932484|5.487341|4.973590|5.876459|16.941623|17.621077|8.866501|4.725776|5.459443|0.076046|0.067524|0.049788|0.092643|0.109095|0.130666|0.147937|0.132457|0.301655|0.500000| |3.693703|3.885397|3.130378|2.632570|2.559884|2.934882|20.981902|17.508273|6.782887|7.287626|13.378071|8.921044|6.847746|5.824507|12.602409|8.887697|17.615957|5.632483|5.840395|0.115757|0.084368|0.062570|0.125315|0.139769|0.202716|0.133730|0.130666|0.173444|0.216536|0.500000| |3.589960|4.059740|3.410595|2.798671|2.620358|2.893514|19.941394|18.899211|7.322972|6.736962|10.166485|8.736966|5.493670|4.962698|10.126415|8.825606|17.553608|7.123397|7.492639|0.104980|0.095479|0.063789|0.147010|0.122783|0.139769|0.129751|0.109095|0.213386|0.210657|0.301341|0.500000| 1675.507414 -7140.763198 2354.081001 -156.783255 -3267.958038 1591.089428 -1676.868611 2.000812 3D12000000000000 430076C88BA7E5FD 428B5E64A5A963B9 4140743000000000 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