Version2.4 2021-07-01T11:23:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/3-21G OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1C[C@@H](C[C@]2(C1)CCC[C@@H](N2I)Br)O C39526135 RHF 3-21G (6D,7F) C1C[C@@H](C[C@]2(C1)CCC[C@@H](N2I)Br)O C01[X(C10H17Br1I1N1O1)] 87 C1 198 O[C@H]1CCC[C@@]2(C1)CCC[C@@H](N2I)Br O[C@H]1CCC[C@@]2(C1)CCC[C@@H](N2I)Br O[C@H]1CCC[C@]2(CCC[C@H](Br)N2I)C1 InChIKey=IPEHQNCQWCCBSK-AEJSXWLSSA-N InChI=1S/C10H17BrINO/c11-9-4-2-6-10(13(9)12)5-1-3-8(14)7-10/h8-9,14H,1-7H2/t8-,9+,10-/m0/s1 InChI=1/C10H17BrINO/c11-9-4-2-6-10(13(9)12)5-1-3-8(14)7-10/h8-9,14H,1-7H2/t8-,9+,10-/m0/s1 C1C[C@@H](C[C@]2(C1)CCC[C@@H](N2I)Br)O C01[X(C10H17Br1I1N1O1)] 87 C01 198 O[C@H]1CCC[C@@]2(C1)CCC[C@@H](N2I)Br O[C@H]1CCC[C@@]2(C1)CCC[C@@H](N2I)Br O[C@H]1CCC[C@]2(CCC[C@H](Br)N2I)C1 InChIKey=IPEHQNCQWCCBSK-AEJSXWLSSA-N InChI=1S/C10H17BrINO/c11-9-4-2-6-10(13(9)12)5-1-3-8(14)7-10/h8-9,14H,1-7H2/t8-,9+,10-/m0/s1 InChI=1/C10H17BrINO/c11-9-4-2-6-10(13(9)12)5-1-3-8(14)7-10/h8-9,14H,1-7H2/t8-,9+,10-/m0/s1 2098.7319944691 -9962.88904 1-A 5419.4748 90 108 198 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| ********** -486.74409 -180.07409 -168.31380 -168.31253 -168.31245 -64.75785 -57.94448 -57.94272 -57.94261 -37.82679 -32.72173 -32.71685 -32.71677 -24.17075 -24.16876 -24.16870 -24.16369 -24.16369 -20.44027 -15.51943 -11.27617 -11.23445 -11.22800 -11.18218 -11.17771 -11.17669 -11.17602 -11.17094 -11.16924 -11.15980 -9.74946 -7.32990 -7.32037 -7.32008 -7.24991 -5.38466 -5.37188 -5.37136 -3.05967 -3.05545 -3.05521 -3.04418 -3.04417 -2.42737 -2.42203 -2.42150 -2.40695 -2.40695 -1.34577 -1.23508 -1.12760 -1.08686 -1.05699 -1.01276 -0.97936 -0.94279 -0.87769 -0.85101 -0.84365 -0.81319 -0.78669 -0.73898 -0.68656 -0.67070 -0.65463 -0.64203 -0.62339 -0.61265 -0.60292 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372.94975 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| 24.9455 87.9025 102.5455 130.1072 154.0741 172.4057 195.8091 215.2672 288.9734 302.6491 306.3380 320.4129 347.5507 364.5185 381.8377 427.1027 449.1065 491.9709 519.7470 527.2942 569.0760 605.1236 673.9869 755.6932 783.9855 868.8692 920.2268 929.1097 940.2526 961.2221 979.7982 1009.1342 1027.1033 1056.3469 1063.4747 1106.7119 1119.9072 1141.7715 1147.7040 1156.0815 1178.6067 1191.3530 1211.6648 1271.1278 1288.9820 1327.1050 1348.8209 1362.5094 1378.1181 1391.0186 1427.4401 1440.4560 1452.3435 1473.9129 1483.3886 1501.9015 1512.1285 1516.5692 1517.7923 1525.4109 1530.4537 1531.9915 1566.2930 1640.6955 1649.1648 1650.8538 1656.2783 1666.1258 1673.9885 1677.6879 3191.3343 3203.7215 3213.5683 3218.4293 3228.0764 3234.0560 3240.5421 3243.9748 3251.6757 3259.7519 3261.6314 3264.1729 3275.3522 3295.0442 3300.3906 3316.4041 3864.0606 8.6387 3.8356 4.9333 13.2570 4.0240 3.9503 5.9886 4.3560 2.3638 1.0956 4.8334 4.4929 2.3813 3.5927 2.1050 3.1044 3.5074 2.1318 3.3519 2.2761 4.2283 2.2458 3.6635 3.2137 2.6325 2.1238 2.3515 2.0782 2.5873 2.0471 1.9450 2.2782 2.7639 2.4234 1.6972 2.9863 2.6842 2.4913 2.4353 2.9008 2.6462 2.9087 1.5512 1.2653 1.9708 1.3098 1.5946 1.2843 1.3573 1.2621 1.2547 1.3332 1.3046 1.2632 1.2806 1.2122 1.2987 1.3090 1.2897 1.3458 1.3184 1.3357 1.4185 1.0826 1.0864 1.0836 1.0834 1.0833 1.0796 1.0871 1.0661 1.0809 1.0603 1.0601 1.0716 1.0738 1.0839 1.0671 1.0968 1.0925 1.0648 1.0872 1.1016 1.0970 1.1008 1.1001 1.0667 0.0032 0.0175 0.0306 0.1322 0.0563 0.0692 0.1353 0.1189 0.1163 0.0591 0.2672 0.2718 0.1695 0.2813 0.1808 0.3337 0.4168 0.3040 0.5335 0.3729 0.8068 0.4845 0.9805 1.0813 0.9533 0.9447 1.1732 1.0570 1.3477 1.1144 1.1001 1.3669 1.7179 1.5933 1.1310 2.1550 1.9835 1.9135 1.8900 2.2843 2.1658 2.4324 1.3418 1.2045 1.9292 1.3591 1.7092 1.4047 1.5188 1.4389 1.5062 1.6299 1.6213 1.6168 1.6602 1.6111 1.7496 1.7738 1.7505 1.8451 1.8194 1.8470 2.0504 1.7170 1.7408 1.7400 1.7510 1.7718 1.7825 1.8027 6.3970 6.5365 6.4513 6.4698 6.5792 6.6169 6.7061 6.6163 6.8328 6.8398 6.6738 6.8248 6.9627 7.0173 7.0645 7.1287 9.3842 0.3150 0.4192 0.5562 1.0897 2.1812 1.3870 2.0370 0.2399 1.4191 148.4963 9.1072 7.5505 9.2272 3.7912 5.0118 4.6675 0.1048 3.6639 4.9552 1.8592 13.9676 3.3506 23.6369 10.0087 33.6812 3.3382 9.7802 5.3703 9.0830 3.5304 21.6355 2.9745 3.9364 23.0151 0.2632 49.7935 89.8258 95.1370 33.5562 17.2709 23.9589 36.2893 5.4876 2.9493 16.0289 34.2145 60.7745 38.9538 9.3964 24.0744 3.1961 1.0528 12.4874 9.4024 9.3801 27.7527 9.2166 6.4278 2.1078 5.8717 3.5041 3.5272 7.8046 2.2545 2.2818 2.2549 14.2012 13.4636 12.1537 5.5329 44.9364 25.9627 40.4395 6.1821 18.5639 4.2830 16.3868 22.1627 5.7892 55.1190 23.6570 9.2851 22.8748 31.1990 35.0705 14.4587 10.0922 0.4186 0.1141 0.9432 1.5938 0.5472 1.4772 7.7830 4.7337 1.9861 7.7475 12.6154 1.3455 1.6167 10.5822 2.7908 1.0055 2.9803 1.8088 2.4058 1.0489 21.8856 5.6029 28.0223 5.3594 19.3506 6.4584 0.6287 6.8824 9.3543 9.7234 9.0433 3.6033 7.5906 17.8021 4.5872 3.8215 16.5613 13.7927 8.0226 7.3726 22.4083 5.0403 10.1369 5.8867 9.1548 8.6786 15.5142 23.6837 3.3072 7.9971 7.8422 15.9978 13.6284 2.3323 2.1300 6.5339 6.6498 11.0560 2.8478 11.2776 4.2407 3.9306 10.3257 16.7914 17.6869 24.8246 7.8496 4.8213 3.0517 7.7795 94.3656 72.5469 112.9808 16.0534 71.9842 48.8146 37.0512 151.9250 51.8236 75.3918 67.2012 89.0873 30.0581 57.5344 72.5137 25.2196 191.3245 0.7460 0.6541 0.7438 0.4906 0.6301 0.6888 0.5852 0.3857 0.0546 0.7358 0.2414 0.5645 0.5066 0.3907 0.1295 0.4064 0.7475 0.7154 0.2677 0.7306 0.1592 0.1009 0.2327 0.6712 0.5161 0.2398 0.5074 0.1755 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0.5610 0.8478 0.4911 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 1 6 6 6 6 6 6 6 1 7 53 35 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 126.90040 78.91834 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3456.44404 7244.22639 9409.40654 0.99999 -0.00347 0.00138 0.00343 0.99968 0.02495 -0.00147 -0.02495 0.99969 1 0.02506 0.01196 0.00921 0.52214 0.24913 0.19180 35.89 126.47 147.54 187.20 221.68 248.05 281.73 309.72 415.77 435.44 440.75 461.00 500.05 524.46 549.38 614.51 646.16 707.84 747.80 758.66 818.77 870.64 969.72 1087.27 1127.98 1250.11 1324.00 1336.78 1352.81 1382.98 1409.71 1451.92 1477.77 1519.85 1530.10 1592.31 1611.30 1642.75 1651.29 1663.34 1695.75 1714.09 1743.32 1828.87 1854.56 1909.41 1940.65 1960.35 1982.80 2001.37 2053.77 2072.49 2089.60 2120.63 2134.27 2160.90 2175.62 2182.00 2183.76 2194.73 2201.98 2204.19 2253.55 2360.59 2372.78 2375.21 2383.02 2397.18 2408.50 2413.82 4591.62 4609.44 4623.61 4630.60 4644.48 4653.09 4662.42 4667.36 4678.44 4690.06 4692.76 4696.42 4712.50 4740.83 4748.53 4771.57 5559.52 0.283706 0.297189 0.298133 0.241628 -9962.605334 -9962.591851 -9962.590907 -9962.647412 1.895187D-04 MUNgauss RevisionA2.1 retrievium 01-Jul-2021 DUDE C1C[C@@H](C[C@]2(C1)CCC[C@@H](N2I)Br)O C39526135 RHF 3-21G (6D,10F) C1 372.949750 |X|Y|Z| 38.582915 58.801873 21.751758 36.679791 11 6 7 10 1 |36.858105| |12.385088|36.858105| |7.539066|12.453796|36.858105| |6.778911|8.839433|17.572916|0.500000| |6.445683|7.572927|12.456514|0.243930|36.858105| |7.405410|6.368973|7.439262|0.184488|12.360840|36.858105| |12.351090|7.521054|6.438146|0.156423|7.537417|12.313865|36.858105| |6.089377|5.149107|6.204117|0.189606|7.632881|12.321475|7.462930|36.858105| |4.854578|3.895845|4.210824|0.125094|4.907968|7.422367|6.059000|12.471362|36.858105| |3.847710|3.276288|3.577100|0.101388|4.443980|6.386345|5.023625|7.744111|12.485696|36.858105| |4.078705|3.497769|3.743014|0.099859|4.976710|7.470170|5.894833|6.582522|7.563679|12.457134|36.858105| |4.114903|3.399475|3.440940|0.091115|4.338565|6.344048|6.039770|5.469036|6.552561|8.785880|17.657843|0.500000| |4.857339|4.375988|4.925532|0.124383|7.684064|12.511308|7.476789|7.698264|6.521669|7.634835|12.999951|0.247394|53.358707| |3.966548|3.853419|4.048160|0.096954|5.690586|6.216337|5.480649|4.305009|3.856859|4.331391|6.383455|0.166947|12.406109|6874.357145| |2.881508|2.635123|2.839089|0.075882|3.611652|4.406687|3.712182|4.086996|4.483235|6.752250|9.427348|0.212397|8.963489|423.127922|2539.412838| |5.010370|7.778018|13.179135|0.254138|8.105988|5.067151|4.496294|4.382688|3.257116|2.926450|3.085229|0.079093|5.379673|282.219676|85.593735|73.516695| |17.568783|8.805823|6.770798|0.198646|5.626882|6.610243|8.754463|6.659707|5.373433|3.954779|3.905589|0.107946|6.018147|267.935436|94.285393|8.123278|0.500000| |17.570212|8.820568|5.500393|0.139293|4.852860|5.449909|8.842887|4.636357|4.063533|3.347408|3.579624|0.104183|5.528230|279.734009|89.436184|7.373572|0.303782|0.500000| |8.801421|17.566188|8.962408|0.174847|6.944282|5.693014|6.833393|4.339533|3.434069|3.035947|3.371976|0.092207|5.809719|325.304790|88.829513|12.994219|0.173119|0.213409|0.500000| |8.782743|17.529568|8.818232|0.214248|5.504149|4.777271|5.475131|4.269553|3.384310|2.844808|2.952523|0.080258|4.798509|246.904112|78.348507|12.320341|0.213452|0.211396|0.301621|0.500000| |5.711167|6.982556|9.090096|0.175707|17.655660|8.760658|6.773920|5.523465|4.048571|3.870596|4.591481|0.114927|9.595875|530.122934|119.974176|13.739180|0.131545|0.128295|0.210776|0.142708|0.500000| |4.837797|5.514088|8.845052|0.213149|17.615322|8.829821|5.497640|7.136236|4.687283|4.434554|4.764825|0.110963|9.575134|401.878422|125.348067|13.042437|0.126013|0.106855|0.142007|0.123461|0.303468|0.500000| |8.793651|5.485455|4.831412|0.126051|5.485255|8.754056|17.588973|6.875529|6.822641|5.551147|6.373084|0.200336|9.166814|380.784367|131.323579|6.416675|0.212600|0.212650|0.140063|0.122895|0.138812|0.123116|0.500000| |8.906262|6.862408|5.688489|0.131278|6.818332|8.855504|17.597242|5.481701|4.688376|4.293300|5.400058|0.159040|9.533699|510.348533|124.561830|7.720120|0.173885|0.218121|0.204112|0.140619|0.199894|0.139956|0.303682|0.500000| |4.725218|4.427712|5.750719|0.179394|7.282977|8.888887|5.491521|17.576068|8.914912|7.190145|5.946231|0.131311|9.546622|319.352755|140.255080|7.790126|0.140015|0.104463|0.106680|0.105043|0.146982|0.227193|0.139795|0.123895|0.500000| 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