Version2.4 2021-07-02T16:05:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/3-21G OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)C[NH+]1CCN(CC1)C(=O)c2ccc(cc2)I C42254069 RHF 3-21G (6D,7F) CC(C)C[NH+]1CCN(CC1)C(=O)c2ccc(cc2)I C01[X(C15H22I1N2O1)] 117 C1 239 CC(C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)I)C CC(C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)I)C CC(C)C[NH+]1CCN(CC1)C(=O)c2ccc(I)cc2 InChIKey=RMFWTGNMIKPNEW-UHFFFAOYSA-O InChI=1S/C15H21IN2O/c1-12(2)11-17-7-9-18(10-8-17)15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/p+1 InChI=1/C15H21IN2O/c1-12(2)11-17-7-9-18(10-8-17)15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/p+1/fC15H22IN2O/h17H/q+1 CC(C)C[NH+]1CCN(CC1)C(=O)c2ccc(cc2)I C01[X(C15H22I1N2O1)] 117 C01 239 CC(C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)I)C CC(C[NH]1CCN(CC1)C(=O)[C]1[CH][CH][C]([CH][CH]1)I)C CC(C)C[NH]1CCN(CC1)C(=O)[C]2[CH][CH][C](I)[CH][CH]2 InChIKey=ZCPXOVICFVGSHP-UHFFFAOYSA-N InChI=1S/C15H22IN2O/c1-12(2)11-17-7-9-18(10-8-17)15(19)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3 InChI=1/C15H22IN2O/c1-12(2)11-17-7-9-18(10-8-17)15(19)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3 1958.3797787001 -7648.0156016 1-A 13735.5641 93 146 239 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| ********** -180.15136 -168.39115 -168.38987 -168.38977 -37.90323 -32.79795 -32.79357 -32.79347 -24.24731 -24.24535 -24.24517 -24.24072 -24.24072 -20.56098 -15.78074 -15.64699 -11.43028 -11.39608 -11.38830 -11.38678 -11.37239 -11.35849 -11.33299 -11.33232 -11.30296 -11.29994 -11.29875 -11.29430 -11.28998 -11.28744 -11.28692 -7.32557 -5.45969 -5.44785 -5.44752 -2.50191 -2.49684 -2.49672 -2.48352 -2.48351 -1.53410 -1.48961 -1.38875 -1.28351 -1.24646 -1.22187 -1.17027 -1.14212 -1.13553 -1.09267 -1.06906 -1.06127 -1.03503 -0.98426 -0.95248 -0.94106 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1.3232 2.2997 1.6956 1.5683 1.5861 1.5661 1.7166 1.7559 1.6985 1.6766 1.8612 1.8259 1.7167 2.6650 1.8418 1.8969 1.7978 1.7331 1.7971 1.7050 1.7091 1.7162 1.7516 1.6932 1.7584 1.7169 3.1955 1.7409 1.7496 9.5036 8.4230 23.6087 6.2272 6.2601 6.5818 6.7108 6.6166 6.7263 6.6482 6.9008 6.6910 6.7032 6.9546 6.9852 7.1874 7.1516 7.1655 7.3008 7.3337 7.3243 7.3617 7.4537 7.4851 8.3415 0.6760 0.3468 3.0198 1.6733 2.8020 3.2093 2.5963 3.0092 0.9952 0.8216 6.1994 0.2660 3.3322 0.8819 0.8753 1.7216 0.8368 1.3451 5.2925 7.4213 0.5000 9.2924 0.8966 3.1850 3.2339 14.7769 10.5155 11.8467 4.1948 4.8930 2.4566 18.3779 17.2767 22.7340 0.5613 6.3128 42.8840 11.4817 7.9705 14.2475 1.7809 3.3426 67.5151 92.4390 5.5256 25.8422 28.4033 40.8700 24.2229 62.1127 33.6021 13.8123 64.9117 9.7941 73.6009 23.1968 5.7153 12.6699 18.4324 3.6204 11.2230 3.4571 53.2649 42.0594 124.7010 230.5897 39.2127 11.0764 3.4544 48.1737 1.0226 2.1362 7.4976 162.8793 33.5906 10.5345 36.3722 9.7581 15.8817 24.0166 24.3595 11.9636 22.2524 1.0147 11.9293 20.3550 5.2496 19.3393 20.7994 20.5128 13.7826 27.5981 4.6321 122.1515 221.2754 31.8348 8.9711 7.2684 4.6124 25.3720 18.1512 9.0206 17.9633 7.9711 1.0977 1.9720 16.4473 6.7758 0.6537 1.1550 2.6103 1.6852 2.5513 0.2884 1.5581 0.5021 54.9666 1.8958 0.9443 2.7692 2.5630 2.4181 1.1283 0.6407 0.8764 0.3934 3.2846 1.7616 0.0660 3.2569 0.8344 1.4319 2.7276 0.1400 2.7132 0.6135 1.0844 4.5306 0.4474 0.5383 2.5986 1.0844 0.8735 2.9419 0.8922 1.4920 3.5943 4.9355 42.1430 5.4685 6.0064 12.7032 4.9316 2.1000 1.4276 5.9380 2.9434 6.9012 3.9087 4.0761 2.0836 2.9492 2.2867 12.3386 1.8159 1.3308 6.9504 3.3074 12.1833 2.8789 1.0288 2.8244 8.0493 0.7484 17.0011 4.8074 9.6798 19.3785 10.7987 16.9635 16.3649 28.8796 22.3425 1.2669 10.2800 14.4726 5.9997 1.2755 5.8407 1.9273 24.1784 8.1679 13.3751 0.5906 1.8776 4.1139 11.1601 5.3700 1.3176 11.7577 6.4116 0.9987 11.2037 24.8928 18.9294 8.4293 5.4161 31.2285 12.1030 4.8371 158.3512 73.8268 74.2956 90.4802 22.8102 104.2104 122.1228 39.1786 34.3410 28.3544 35.1167 98.2589 16.7508 128.3815 29.7085 71.9606 78.3235 44.8565 32.5229 41.8812 35.3384 32.4314 130.9686 27.9657 0.7262 0.7500 0.7500 0.7313 0.7064 0.7383 0.5957 0.6521 0.5988 0.2646 0.4023 0.3891 0.5337 0.5495 0.7437 0.2521 0.7498 0.4765 0.4679 0.7500 0.0974 0.5180 0.4667 0.2605 0.5182 0.3365 0.7415 0.7495 0.1865 0.3414 0.7099 0.1659 0.4175 0.1924 0.0346 0.6471 0.6437 0.7475 0.5784 0.7179 0.7374 0.4973 0.6238 0.7497 0.6428 0.5951 0.4382 0.7499 0.6484 0.6854 0.7260 0.0919 0.6629 0.5748 0.3558 0.6440 0.5093 0.2330 0.5907 0.3012 0.5524 0.2086 0.3512 0.1306 0.2327 0.6494 0.3465 0.6523 0.7049 0.5674 0.4389 0.7499 0.7343 0.7481 0.4955 0.5425 0.4240 0.2753 0.6560 0.5672 0.7470 0.7483 0.7489 0.7482 0.6200 0.6537 0.7357 0.6993 0.7497 0.3200 0.7239 0.7475 0.4638 0.4589 0.2188 0.0650 0.0027 0.3197 0.4372 0.1480 0.5916 0.1378 0.7256 0.3777 0.0595 0.3620 0.5495 0.6576 0.3855 0.3976 0.5633 0.7125 0.5109 0.6700 0.2098 0.1835 0.2045 0.8414 0.8571 0.8571 0.8448 0.8280 0.8494 0.7466 0.7894 0.7491 0.4185 0.5738 0.5602 0.6960 0.7092 0.8530 0.4027 0.8570 0.6455 0.6375 0.8571 0.1775 0.6825 0.6364 0.4134 0.6826 0.5035 0.8516 0.8568 0.3143 0.5091 0.8304 0.2847 0.5891 0.3228 0.0669 0.7858 0.7832 0.8555 0.7329 0.8358 0.8489 0.6642 0.7684 0.8569 0.7826 0.7462 0.6094 0.8571 0.7867 0.8133 0.8412 0.1683 0.7973 0.7300 0.5248 0.7835 0.6749 0.3780 0.7427 0.4629 0.7117 0.3452 0.5199 0.2311 0.3776 0.7874 0.5147 0.7896 0.8269 0.7240 0.6101 0.8571 0.8468 0.8559 0.6626 0.7034 0.5955 0.4318 0.7923 0.7238 0.8552 0.8560 0.8564 0.8560 0.7654 0.7906 0.8478 0.8231 0.8569 0.4848 0.8399 0.8555 0.6337 0.6291 0.3591 0.1221 0.0054 0.4845 0.6084 0.2579 0.7434 0.2422 0.8410 0.5484 0.1124 0.5315 0.7093 0.7934 0.5565 0.5690 0.7207 0.8321 0.6763 0.8024 0.3468 0.3101 0.3395 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 32 33 34 35 36 37 38 39 40 41 6 6 6 6 7 1 6 6 7 6 6 6 8 6 6 6 6 6 6 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 126.90040 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2702.6598 24708.7389 25856.5099 0.99972 0.02378 0.00041 -0.02378 0.99959 0.01572 -0.00003 -0.01572 0.99988 1 0.03205 0.00351 0.00335 0.66776 0.07304 0.06980 29.83 49.86 56.18 103.54 115.46 132.90 161.94 184.73 265.53 275.43 308.12 360.76 366.95 389.76 409.40 445.59 493.24 528.63 588.57 601.06 644.69 667.17 690.00 707.45 731.64 754.40 781.48 854.84 959.28 1032.23 1049.57 1154.84 1182.53 1184.74 1244.25 1288.44 1298.22 1353.09 1412.93 1424.36 1445.57 1452.03 1467.83 1483.94 1510.19 1524.90 1532.77 1589.76 1630.70 1639.88 1647.36 1684.93 1708.19 1713.02 1726.50 1752.62 1771.75 1823.31 1853.11 1861.92 1877.21 1891.10 1917.51 1930.50 1976.51 2025.35 2064.66 2101.28 2122.73 2138.05 2142.41 2167.33 2184.15 2201.40 2210.02 2215.98 2230.16 2236.56 2238.99 2265.40 2273.58 2302.44 2353.65 2359.31 2367.01 2378.42 2380.43 2394.28 2397.98 2403.85 2407.49 2426.52 2475.83 2536.70 2687.07 4580.71 4609.67 4650.02 4652.06 4661.72 4670.58 4681.30 4701.27 4707.56 4711.06 4715.45 4726.55 4770.87 4787.60 4790.20 4808.86 4816.68 4860.49 4872.69 4891.50 4898.11 5219.46 0.383454 0.401118 0.402062 0.334542 -7647.632148 -7647.614483 -7647.613539 -7647.681060 2.264665D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2021 DUDE CC(C)C[NH+]1CCN(CC1)C(=O)c2ccc(cc2)I C42254069 RHF 3-21G (6D,10F) C1 373.073613 |X|Y|Z| 34.006288 23.907863 109.577609 44.662250 13 6 7 11 2 |36.858105| |12.364203|36.858105| |7.534006|12.333103|36.858105| |7.473044|12.391534|7.678764|36.858105| |6.211928|7.394804|4.898204|12.434685|53.358707| |7.214184|7.039640|4.627301|9.169755|25.569544|0.500000| |4.343769|4.877558|3.821455|7.569646|16.926838|0.254575|36.858105| |3.582497|3.757599|3.012163|4.930636|10.368019|0.196390|12.454280|36.858105| |3.324030|3.571600|2.856044|4.429049|8.990312|0.164465|7.774738|13.042681|53.358707| |3.895636|4.183834|3.177901|4.889855|10.288401|0.194010|6.529555|7.824050|17.730446|36.858105| |5.022415|6.057400|4.217572|7.505764|16.998878|0.254783|7.579836|6.560136|10.545254|12.379601|36.858105| |2.796077|3.086810|2.586284|3.784411|6.758524|0.120303|5.975220|7.841268|18.536502|7.637418|5.838674|36.858105| |2.649993|2.962523|2.555376|3.726795|6.282393|0.110075|6.073900|7.123273|11.455943|5.492561|4.908548|15.654254|73.516695| |2.463331|2.695495|2.298739|3.114763|5.246717|0.096781|4.171489|5.052765|10.548778|6.278807|4.776900|12.879556|14.271826|36.858105| |2.210298|2.455266|2.158130|2.802789|4.444992|0.081408|3.503051|3.906730|7.065801|4.553513|3.936614|7.765638|11.933414|13.751782|36.858105| |1.971306|2.161055|1.926368|2.386992|3.692345|0.069219|2.821447|3.107915|5.368150|3.698905|3.239754|5.103922|8.061906|7.942002|13.795946|36.858105| |1.921357|2.063110|1.826400|2.235405|3.491483|0.066972|2.617500|2.945905|5.105680|3.643621|3.075078|4.489021|6.800756|6.886367|7.965562|13.767452|36.858105| |2.074790|2.192680|1.903952|2.377628|3.830787|0.074578|2.858643|3.350902|6.037828|4.345863|3.413855|5.053721|7.159064|7.943611|6.886312|7.937407|13.757548|36.858105| |2.361222|2.504430|2.128623|2.790129|4.697004|0.090614|3.576320|4.424978|8.853157|5.975850|4.268228|7.587201|9.465427|13.733319|7.945341|6.878693|7.957649|13.794595|36.858105| |1.620522|1.719763|1.555903|1.815995|2.746273|0.053506|2.029858|2.222334|3.616706|2.650704|2.344801|2.989150|4.789330|3.891075|4.361495|6.216232|8.945674|6.217903|4.361032|6874.357145| |17.558264|8.761081|6.820619|6.872579|7.710138|0.184361|4.321731|3.524357|4.268256|3.496344|4.309920|2.655210|4.560870|2.312594|2.081605|1.853657|1.801149|1.940031|2.207704|119.007543|0.500000| |17.597180|8.808931|6.983852|5.472528|6.358240|0.144693|3.496403|3.001365|3.890089|3.344221|4.137960|2.460441|4.144523|2.223852|2.021326|1.832191|1.797694|1.930166|2.157098|120.381124|0.302143|0.500000| |17.528326|8.641129|5.449064|6.611466|9.192785|0.246387|4.578734|3.964098|5.051281|4.525988|5.635933|3.010897|4.947149|2.652987|2.329535|2.075169|2.046972|2.249461|2.586939|133.563881|0.299575|0.304183|0.500000| |8.814138|17.592371|8.887176|8.816674|9.092828|0.172379|4.438491|3.597818|4.930087|4.457856|6.679321|3.161145|5.276126|2.834693|2.591480|2.297273|2.200763|2.335234|2.649533|142.974428|0.172834|0.211059|0.210266|0.500000| |6.889569|8.746647|17.567837|6.957005|6.210367|0.122497|3.765449|2.949061|3.690541|2.925930|3.736954|2.456178|4.377750|2.161912|2.027807|1.808443|1.714783|1.789318|2.002419|114.375502|0.204333|0.173606|0.139473|0.173539|0.500000| |5.468642|8.706103|17.573949|7.020333|6.220528|0.114412|3.715733|2.922164|3.833584|3.089731|4.110653|2.622349|4.666415|2.341832|2.238094|1.994223|1.866693|1.920144|2.136804|124.033385|0.139687|0.141723|0.121610|0.212068|0.300295|0.500000| |6.900985|8.797262|17.601209|5.550262|5.497844|0.109695|3.209366|2.646293|3.474028|2.869977|3.672368|2.321446|4.038688|2.108638|1.988805|1.803034|1.726163|1.797642|1.983344|116.454280|0.168406|0.210358|0.141263|0.214584|0.301660|0.302001|0.500000| |5.450304|8.737290|6.975069|17.633904|12.336399|0.180766|6.920494|4.606558|5.897505|4.642943|7.085047|3.938324|7.087160|3.251683|3.006771|2.535449|2.324316|2.424922|2.829822|146.620818|0.140061|0.122615|0.137126|0.212140|0.170547|0.210356|0.142278|0.500000| |6.837922|8.829029|7.048789|17.618479|12.321031|0.218675|7.328860|4.720334|5.409299|4.124860|5.551173|3.435520|6.197726|2.813535|2.547176|2.182004|2.046671|2.172515|2.533759|131.200015|0.205896|0.141143|0.163573|0.173515|0.210761|0.174326|0.142783|0.300228|0.500000| |3.814301|4.534145|3.738788|7.002522|12.233342|0.179893|17.667403|8.872172|9.641256|5.815663|6.956114|6.471865|13.015291|4.426332|3.862367|3.033398|2.725975|2.898721|3.596749|163.584887|0.104202|0.087897|0.107917|0.117714|0.101273|0.105698|0.086801|0.210369|0.182950|0.500000| |4.357124|4.682456|3.829096|7.082581|12.236217|0.222530|17.645378|8.730427|7.622230|4.900321|5.558570|4.593248|8.590693|3.419140|2.960582|2.452087|2.292830|2.483742|3.017414|142.591778|0.128195|0.097050|0.123955|0.112828|0.109870|0.101555|0.088899|0.171503|0.228102|0.298222|0.500000| |3.044426|3.193796|2.678330|4.105781|7.561351|0.143873|8.934765|17.673882|12.446481|5.671610|4.916231|7.519280|14.101276|4.860870|3.875538|3.074095|2.878240|3.220338|4.178654|170.331999|0.084787|0.072385|0.091175|0.084701|0.073898|0.073093|0.065778|0.110304|0.113403|0.215651|0.210166|0.500000| |3.717439|3.665389|2.916221|4.551927|9.355234|0.207668|8.785163|17.583507|12.459742|7.109540|5.796494|5.794304|9.171421|4.268318|3.346621|2.776816|2.714398|3.138737|4.044386|163.904047|0.102685|0.086455|0.118320|0.096692|0.079943|0.076766|0.072201|0.112782|0.123565|0.173442|0.210499|0.300657|0.500000| |3.394993|3.677904|2.895329|4.084843|7.541884|0.142668|4.912751|5.658094|12.359215|17.674615|8.920979|7.192227|9.009525|7.262988|5.187274|4.302864|4.347947|5.330610|7.403308|237.929609|0.084149|0.083881|0.107238|0.112636|0.073347|0.079450|0.074056|0.112001|0.096321|0.130709|0.108101|0.126971|0.144353|0.500000| |4.058990|4.047706|3.058788|4.495862|9.216925|0.202722|5.713877|7.056944|12.412818|17.593678|8.781769|5.708423|7.846467|4.957699|3.740146|3.188613|3.250459|3.942472|5.171295|192.259802|0.101320|0.097090|0.138029|0.117844|0.079080|0.080514|0.077959|0.113026|0.108714|0.133703|0.128243|0.144151|0.212592|0.301974|0.500000| |5.716730|6.861098|4.549853|6.935638|12.224226|0.222415|5.550163|4.932563|7.629010|8.756851|17.673914|4.500281|6.876974|4.006523|3.422973|2.948594|2.860526|3.160318|3.773616|175.935594|0.127045|0.133857|0.182469|0.239520|0.107764|0.120283|0.113514|0.175524|0.141693|0.142311|0.125469|0.108422|0.130450|0.210884|0.213031|0.500000| |4.281834|5.502305|4.149015|7.044587|12.344495|0.180613|6.949859|5.777430|9.479830|8.780733|17.640436|6.211148|9.675510|5.110053|4.428094|3.548099|3.233887|3.456940|4.261539|190.243034|0.104623|0.101148|0.124928|0.170496|0.101380|0.118852|0.099415|0.220004|0.145792|0.209657|0.142813|0.129391|0.134063|0.214898|0.172782|0.299392|0.500000| |2.203829|2.488043|2.218676|2.889148|4.470112|0.080429|3.605759|3.849596|6.563305|4.157084|3.836281|7.251506|13.254334|8.960528|17.790196|8.931483|5.661005|4.965179|5.662850|286.063296|0.058043|0.055817|0.063576|0.072291|0.058121|0.064741|0.056327|0.088128|0.073365|0.115141|0.085053|0.108200|0.089847|0.124868|0.094898|0.091847|0.124163|0.500000| |1.828818|2.012960|1.826062|2.207909|3.327261|0.062369|2.537938|2.721077|4.504732|3.132710|2.859304|4.160198|6.972210|5.658994|8.957871|17.812334|8.928267|5.652216|4.962408|475.535304|0.047942|0.047530|0.052901|0.059326|0.047703|0.052917|0.047648|0.065682|0.056419|0.076426|0.062204|0.075386|0.067884|0.098676|0.076082|0.073245|0.087715|0.215494|0.500000| |1.980240|2.057117|1.791243|2.193231|3.508861|0.069656|2.585178|3.022454|5.239556|3.882514|3.075032|4.111138|5.988313|5.658518|4.966443|5.653505|8.928199|17.809700|8.957708|476.065171|0.051479|0.051603|0.059942|0.060789|0.046874|0.049804|0.047384|0.061371|0.056011|0.071590|0.063380|0.080482|0.081023|0.129466|0.102707|0.080963|0.084510|0.107864|0.124355|0.500000| |2.485146|2.573578|2.157803|2.856004|4.938348|0.098135|3.738329|4.865993|9.765817|6.680332|4.410879|6.965714|8.740965|8.916435|5.654254|4.961011|5.664301|8.958220|17.783233|286.481482|0.064654|0.062777|0.077049|0.075036|0.056647|0.059303|0.055919|0.078460|0.072441|0.100192|0.087984|0.124605|0.129401|0.217621|0.173363|0.108728|0.115580|0.124546|0.107790|0.216412|0.500000| 7627.696309 -22010.764336 5056.823614 -280.151113 -9606.395526 1958.379920 -7648.015606 2.002664 3C1A90351FFFFFF4 42C5411369C377F9 424D18BEDAB6B768 4134190000000001 BCFE000000000000 42067C5C0BB00000