Version2.4 2021-04-30T10:47:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)ccc(c2Br)Oc3cc(ccn3)N C43569623 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)ccc(c2Br)Oc3cc(ccn3)N C01[X(C15H11Br1N2O1)] 84 C1 322 Nc1ccnc(c1)Oc1ccc2c(c1Br)cccc2 Nc1ccnc(c1)Oc1ccc2c(c1Br)cccc2 Nc1ccnc(Oc2ccc3ccccc3c2Br)c1 InChIKey=KIXKNFSBTJNYCZ-UHFFFAOYSA-N InChI=1S/C15H11BrN2O/c16-15-12-4-2-1-3-10(12)5-6-13(15)19-14-9-11(17)7-8-18-14/h1-9H,(H2,17,18) InChI=1/C15H11BrN2O/c16-15-12-4-2-1-3-10(12)5-6-13(15)19-14-9-11(17)7-8-18-14/h1-9H,(H2,17,18)/f/h17H2 c1ccc2c(c1)ccc(c2Br)Oc3cc(ccn3)N C01[X(C15H11Br1N2O1)] 84 C01 322 Nc1ccnc(c1)Oc1ccc2c(c1Br)cccc2 N[C]1[CH][CH][N][C]([CH]1)O[C]1[CH]=[CH][C]2[C]([C]1Br)[CH]=[CH][CH]=[CH]2 N[C]1[CH][CH][N][C]([CH]1)O[C]2C=C[C]3C=CC=C[C]3[C]2Br InChIKey=KIXKNFSBTJNYCZ-UHFFFAOYSA-N InChI=1S/C15H11BrN2O/c16-15-12-4-2-1-3-10(12)5-6-13(15)19-14-9-11(17)7-8-18-14/h1-9H,(H2,17,18) InChI=1/C15H11BrN2O/c16-15-12-4-2-1-3-10(12)5-6-13(15)19-14-9-11(17)7-8-18-14/h1-9H,(H2,17,18)/f/h17H2 1721.4427823103 -3328.0926652 1-A 6742.5760 79 243 322 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05915 -64.46988 -58.60911 -58.60720 -58.60700 -20.60468 -15.58289 -15.54551 -11.33808 -11.30683 -11.30285 -11.28891 -11.27451 -11.25367 -11.24518 -11.24066 -11.23674 -11.23544 -11.23382 -11.23247 -11.23088 -11.22272 -11.22008 -9.71739 -7.46652 -7.45764 -7.45754 -3.20553 -3.20123 -3.20110 -3.19074 -3.19073 -1.45035 -1.26715 -1.23498 -1.18697 -1.12100 -1.07651 -1.05945 -1.03923 -1.01106 -1.00335 -0.95852 -0.87881 -0.86884 -0.85507 -0.82102 -0.80100 -0.75603 -0.73350 -0.71412 -0.69562 -0.68680 -0.65770 -0.64639 -0.63788 -0.63251 -0.60756 -0.60312 -0.59834 -0.58219 -0.57436 -0.56721 -0.54022 -0.53410 -0.52771 -0.51607 -0.50264 -0.47834 -0.46573 -0.45978 -0.42978 -0.41907 -0.40197 -0.36504 -0.33327 -0.33052 -0.31659 -0.28901 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09609 0.12645 0.14493 0.16406 0.18337 0.18626 0.21926 0.24412 0.26099 0.26628 0.27089 0.28952 0.30349 0.31825 0.31860 0.33106 0.33918 0.34710 0.37348 0.37660 0.40347 0.40878 0.41441 0.44170 0.46099 0.47918 0.48772 0.48917 0.50312 0.51346 0.51983 0.54041 0.55823 0.56569 0.57141 0.63308 0.64462 0.65318 0.66324 0.66667 0.67588 0.69308 0.70193 0.71591 0.73113 0.73700 0.74140 0.74969 0.75548 0.76204 0.76774 0.76980 0.77665 0.79399 0.79920 0.81612 0.82137 0.82392 0.82691 0.82995 0.83472 0.83825 0.85102 0.85589 0.87011 0.87761 0.88334 0.90106 0.91579 0.92361 0.93048 0.93603 0.94682 0.96501 0.97161 0.98475 1.00936 1.02421 1.02472 1.04962 1.06588 1.07452 1.10266 1.10848 1.11050 1.11615 1.11879 1.12725 1.13341 1.14391 1.14641 1.16031 1.17226 1.17452 1.18992 1.19200 1.20140 1.21416 1.21643 1.22314 1.24675 1.25434 1.26163 1.28776 1.30132 1.31079 1.32738 1.34534 1.35998 1.37641 1.40541 1.41158 1.42303 1.43074 1.45929 1.47451 1.47918 1.48364 1.50659 1.52763 1.57939 1.58691 1.60343 1.64216 1.65296 1.65880 1.67716 1.69628 1.70285 1.71964 1.72733 1.73606 1.75194 1.75422 1.76653 1.77819 1.78399 1.78463 1.78896 1.81750 1.83080 1.84620 1.90461 1.95309 1.97853 2.02765 2.06154 2.07425 2.08087 2.10747 2.13733 2.15378 2.16515 2.17202 2.18374 2.20139 2.22320 2.23520 2.23772 2.26242 2.26757 2.27137 2.28710 2.29520 2.31006 2.31924 2.32967 2.33722 2.38296 2.41349 2.41584 2.46947 2.47661 2.49707 2.50801 2.51857 2.53194 2.53617 2.55959 2.57136 2.59108 2.61980 2.63130 2.64020 2.65934 2.66957 2.67806 2.68506 2.69943 2.74226 2.75634 2.77929 2.81727 2.83942 2.88809 2.91086 2.93909 2.97420 2.98407 2.99367 3.00351 3.02385 3.04190 3.05200 3.07621 3.09163 3.09273 3.11670 3.13622 3.17262 3.21983 3.24307 3.26646 3.28774 3.30906 3.37891 3.41893 3.46967 3.51282 3.66618 3.76555 3.86613 3.88626 4.26463 4.50508 4.51056 4.52255 4.53405 4.53808 4.57080 4.59222 4.66891 4.69085 4.72342 4.79205 4.79511 4.83890 4.95983 5.06345 5.15003 5.27937 9.32712 75.22126 10.47902 2.1664 -0.3106 0.5317 2.2522 |XX|YY|ZZ|XY|XZ|YZ| -86.0290 -115.3347 -121.9622 10.1346 1.1597 0.5830 |XX|YY|ZZ|XY|XZ|YZ| 21.7463 -7.5594 -14.1869 10.1346 1.1597 0.5830 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 108.4248 57.3521 1.0582 -14.5613 63.0850 40.6455 31.0470 21.1592 -6.0422 -22.4033 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -5685.1260 -1273.9755 -523.9829 328.4562 36.9136 38.8959 26.4709 15.6726 -30.7401 -1334.5487 -1226.1539 -310.3078 -58.9779 -1.9113 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1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2760.5158 9950.9450 11625.9534 0.99996 0.00865 -0.00109 -0.00864 0.99996 0.00315 0.00112 -0.00314 0.99999 1 0.03138 0.00870 0.00745 0.65377 0.18136 0.15523 30.86 39.73 61.35 147.25 221.50 242.85 285.39 336.22 354.68 361.30 428.58 496.91 539.85 562.96 626.45 667.21 727.97 770.46 800.05 821.89 825.66 832.64 851.74 869.78 983.43 1014.58 1061.81 1100.12 1164.31 1186.72 1219.15 1246.34 1274.36 1288.87 1294.77 1337.93 1367.26 1420.64 1442.45 1526.02 1555.06 1567.17 1572.59 1597.30 1600.54 1623.43 1625.66 1699.10 1721.68 1777.69 1805.11 1842.09 1879.39 1887.81 1932.30 1975.92 2001.01 2079.85 2087.84 2121.94 2133.76 2176.10 2285.01 2304.01 2357.50 2400.07 2413.18 2550.09 2562.93 2599.40 2612.61 2646.85 2651.58 4829.59 4844.39 4846.26 4851.92 4872.30 4874.24 4889.72 4895.98 4922.88 5486.48 5639.65 0.244528 0.258835 0.259780 0.200453 -3327.848137 -3327.833830 -3327.832886 -3327.892212 1.989804D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1ccc2c(c1)ccc(c2Br)Oc3cc(ccn3)N C43569623 RHF 6-31G(d) (6D,10F) C1 314.005474 |X|Y|Z| 71.777130 34.555714 19.919336 36.693878 17 6 7 8 15 1 1 |36.858105| |13.484676|36.858105| |7.903237|14.011322|36.858105| |6.783320|7.884658|13.419493|36.858105| |7.885695|6.833163|7.833710|13.504283|36.858105| |14.029154|7.949500|6.847607|7.801868|13.431466|36.858105| |5.129578|4.526816|5.102166|7.786914|13.411693|7.706685|36.858105| |3.946472|3.784808|4.503996|6.777255|7.899165|5.138531|14.089525|36.858105| |3.781690|3.936836|5.095686|7.861866|6.832255|4.528662|7.951753|13.476840|36.858105| |4.497591|5.091017|7.589488|13.337316|7.831235|5.102308|6.851007|7.918901|14.053819|36.858105| |3.471647|4.174657|5.939044|6.581573|4.541372|3.570958|4.074962|4.595468|6.785882|10.052890|2539.412838| |2.986839|3.135069|3.906093|5.178346|4.589395|3.420784|5.261533|7.989074|13.954807|8.044172|215.593505|73.516695| |2.638664|2.758770|3.341598|4.182018|3.800244|2.973030|4.309024|5.999685|8.083289|5.835055|179.397300|25.079945|36.858105| |2.233395|2.340249|2.768604|3.283139|3.008439|2.461018|3.333907|4.316816|5.310919|4.296335|148.293778|14.619631|13.722690|36.858105| |2.001326|2.086465|2.414848|2.780350|2.589406|2.181351|2.836472|3.494222|4.030414|3.444076|120.565985|9.464678|8.029304|13.762793|36.858105| |2.046202|2.119319|2.432142|2.794039|2.634191|2.234171|2.882550|3.480556|3.892851|3.374104|114.410611|8.390035|7.090503|7.970985|13.551783|36.858105| |2.354501|2.427721|2.813495|3.318297|3.140952|2.609095|3.473835|4.254143|4.753624|4.038502|128.772294|9.721449|8.510539|7.059625|8.004119|13.916097|36.858105| |2.738012|2.831539|3.383798|4.221259|3.933867|3.102135|4.457964|5.908838|7.115494|5.511871|161.273305|14.801623|14.610606|7.962797|6.824866|7.968509|14.311260|53.358707| |1.759229|1.832267|2.087961|2.346551|2.199672|1.895260|2.381301|2.842643|3.193660|2.819665|101.010550|7.172669|5.222200|7.918698|13.859712|7.884415|5.226726|6.224986|53.358707| |17.719995|8.823438|5.642477|4.905582|5.612413|9.000762|4.153860|3.293885|3.129442|3.587127|99.368817|4.554771|2.304202|1.986792|1.803743|1.847785|2.101986|3.257257|2.182540|0.500000| |8.834635|17.717915|9.028228|5.619177|4.931353|5.662934|3.605613|3.130432|3.284629|4.126713|126.439798|4.851711|2.447236|2.122090|1.915770|1.944106|2.194672|3.408224|2.318072|0.213614|0.500000| |5.632065|9.028269|17.779765|8.833645|5.600123|4.943690|4.143461|3.913681|4.654463|6.937183|237.087019|6.741668|3.293738|2.785419|2.436844|2.434083|2.772238|4.472377|2.886277|0.124222|0.218000|0.500000| |8.995894|5.636580|4.938111|5.590220|8.855781|17.707886|7.108565|4.730645|3.954373|4.157803|103.033946|5.504230|2.738212|2.296825|2.057938|2.115399|2.454776|3.905392|2.451405|0.216078|0.124162|0.107354|0.500000| |4.715888|3.948839|4.154116|5.581126|8.834303|7.090790|17.717908|9.032613|5.642403|4.940616|112.735372|7.541801|3.656567|2.945150|2.571311|2.631412|3.120672|5.199944|2.988672|0.111843|0.089968|0.095769|0.216454|0.500000| |3.288459|3.129830|3.592533|4.905214|5.606469|4.148436|8.971597|17.748039|8.898011|5.672095|131.053218|13.126995|6.046223|4.506326|3.672254|3.635063|4.365178|7.979949|4.071529|0.078960|0.074060|0.089377|0.111746|0.215221|0.500000| |2.150945|2.260815|2.667325|3.126069|2.855355|2.354888|3.136567|4.002722|4.903582|4.059547|144.409822|13.429056|8.916508|17.752333|8.825843|5.626786|5.053703|7.766402|9.644083|0.053328|0.057242|0.075038|0.061092|0.077351|0.115753|0.500000| |1.868013|1.927921|2.176567|2.448491|2.330279|2.020428|2.522638|2.949137|3.210265|2.864053|98.033803|6.627152|5.066286|5.644002|8.799379|17.730478|8.943688|7.736642|9.697166|0.047354|0.049615|0.060639|0.053551|0.065063|0.085475|0.123086|0.500000| |2.345319|2.396924|2.726823|3.162075|3.048755|2.588699|3.332169|3.887119|4.146201|3.665804|115.301435|7.830342|5.963448|5.048297|5.663922|8.981037|17.710482|12.710700|5.724074|0.058590|0.060434|0.074108|0.068170|0.084683|0.109638|0.109247|0.215437|0.500000| |1.724712|1.806097|2.062018|2.301883|2.141009|1.848055|2.298937|2.733754|3.104912|2.773216|101.762787|7.028136|4.822801|7.372280|9.405157|5.816983|4.335469|5.512602|26.037501|0.043690|0.046792|0.058574|0.048650|0.058744|0.079267|0.214664|0.145852|0.098976|0.500000| 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