| Title: | Hydroamination_S_initial_TS369_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490653 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS369_0 | |||
| C | 0.089503 | -4.545410 | 1.916172 |
| C | -0.385846 | -5.927153 | 2.241283 |
| C | -0.421344 | -6.823159 | 1.005976 |
| C | 0.982082 | -6.876379 | 0.390654 |
| H | -1.407482 | -5.797696 | 2.650499 |
| H | -0.740373 | -7.839631 | 1.288213 |
| H | 1.558030 | -7.673478 | 0.884917 |
| C | 0.850634 | -3.757554 | 2.859245 |
| C | 1.105433 | -2.398574 | 2.577995 |
| C | 1.297608 | -4.289830 | 4.088905 |
| C | 1.781264 | -1.601625 | 3.487534 |
| H | 0.783223 | -1.944304 | 1.642407 |
| C | 1.973601 | -3.489265 | 4.996741 |
| H | 1.131380 | -5.336406 | 4.340972 |
| C | 2.219887 | -2.146181 | 4.692438 |
| H | 1.960233 | -0.553263 | 3.246410 |
| H | 2.317471 | -3.913428 | 5.943494 |
| H | 2.770638 | -1.517716 | 5.396319 |
| C | -0.624588 | -3.851151 | 0.819735 |
| H | -1.329599 | -3.152807 | 1.313025 |
| H | 0.037692 | -3.226124 | 0.209547 |
| H | -5.636712 | -1.079872 | -5.038979 |
| C | -4.859081 | -0.526456 | -4.515504 |
| C | -3.668165 | -0.285050 | -5.451518 |
| H | -5.285705 | 0.409695 | -4.168062 |
| H | -4.550107 | -1.104920 | -3.649435 |
| C | -2.576582 | 0.494566 | -4.733220 |
| C | -3.187319 | -1.643023 | -5.970172 |
| C | -4.127858 | 0.555483 | -6.653770 |
| C | -3.682898 | -4.122567 | -1.103201 |
| C | -1.251034 | 0.078634 | -4.680658 |
| C | -2.882131 | 1.723456 | -4.152055 |
| H | -2.383027 | -1.524506 | -6.692521 |
| H | -4.010861 | -2.151426 | -6.468596 |
| H | -2.848575 | -2.272798 | -5.151928 |
| H | -4.899721 | 0.026387 | -7.209103 |
| H | -3.291031 | 0.746815 | -7.322385 |
| H | -4.531423 | 1.511592 | -6.330956 |
| C | -3.492902 | -2.794539 | -1.481334 |
| C | -2.938036 | -5.142421 | -1.670459 |
| H | -4.416950 | -4.369453 | -0.350822 |
| C | -0.263538 | 0.873024 | -4.125328 |
| H | -0.958354 | -0.875757 | -5.086324 |
| C | -1.904324 | 2.520031 | -3.596057 |
| H | -3.900109 | 2.083623 | -4.143000 |
| C | -4.401904 | -1.740006 | -1.006967 |
| C | -2.482825 | -2.525069 | -2.404302 |
| C | -1.963377 | -4.879607 | -2.627743 |
| H | -3.147956 | -6.155702 | -1.361827 |
| C | -0.568876 | 2.121954 | -3.598292 |
| H | 0.757852 | 0.523646 | -4.129245 |
| H | -2.180442 | 3.464317 | -3.149997 |
| C | -3.994871 | -0.387106 | -0.886981 |
| C | -5.729461 | -2.026663 | -0.771423 |
| C | -1.736756 | -3.545832 | -2.954398 |
| H | -2.277473 | -1.515925 | -2.715880 |
| C | -1.166174 | -5.958799 | -3.340917 |
| C | 0.456274 | 3.049772 | -3.101322 |
| O | -2.664389 | -0.041324 | -1.128940 |
| C | -4.886870 | 0.624163 | -0.598335 |
| H | -6.091221 | -3.034420 | -0.908685 |
| C | -6.652019 | -1.044950 | -0.365851 |
| H | -0.959702 | -3.279771 | -3.651030 |
| C | 0.332465 | -5.675089 | -3.159112 |
| C | -1.475983 | -7.369458 | -2.830278 |
| C | -1.518861 | -5.912387 | -4.835390 |
| C | 1.510757 | 2.627549 | -2.264799 |
| C | 0.397067 | 4.387056 | -3.420689 |
| P | -1.802185 | 0.410211 | 0.159256 |
| C | -6.228862 | 0.304888 | -0.259546 |
| C | -4.433583 | 2.027422 | -0.710072 |
| C | -7.996638 | -1.364244 | -0.075526 |
| H | 0.923509 | -6.519374 | -3.509272 |
| H | 0.561774 | -5.487779 | -2.112473 |
| H | 0.634952 | -4.794630 | -3.715856 |
| H | -0.883951 | -8.093966 | -3.386001 |
| H | -2.524958 | -7.614678 | -2.979523 |
| H | -1.234219 | -7.477423 | -1.775708 |
| H | -1.296557 | -4.937189 | -5.258077 |
| H | -2.578491 | -6.113264 | -4.980001 |
| H | -0.947177 | -6.661193 | -5.379435 |
| O | 1.642438 | 1.270041 | -1.942230 |
| C | 2.418012 | 3.496001 | -1.705225 |
| H | -0.383736 | 4.741264 | -4.078428 |
| C | 1.319382 | 5.318429 | -2.907388 |
| O | -2.734856 | 1.526530 | 0.874050 |
| N | -0.515497 | 1.045908 | -0.465582 |
| N | -1.676870 | -0.780663 | 1.208793 |
| C | -7.146654 | 1.272948 | 0.200168 |
| C | -5.053111 | 2.921928 | -1.627873 |
| C | -3.342326 | 2.446632 | 0.015515 |
| H | -8.315143 | -2.391552 | -0.172581 |
| C | -8.870577 | -0.399241 | 0.338927 |
| P | 1.033295 | 0.856273 | -0.503727 |
| C | 3.395146 | 3.002329 | -0.709681 |
| C | 2.336791 | 4.883426 | -2.016727 |
| C | 1.226350 | 6.690213 | -3.228091 |
| S | -2.016446 | -0.761614 | 2.757420 |
| H | -1.190674 | -4.518853 | 0.159719 |
| C | -8.436306 | 0.926372 | 0.494646 |
| H | -6.812807 | 2.292160 | 0.323185 |
| C | -6.119767 | 2.543844 | -2.470949 |
| C | -4.539130 | 4.240961 | -1.738971 |
| C | -2.813948 | 3.751389 | -0.092003 |
| H | -9.894608 | -0.651926 | 0.566946 |
| O | 1.598587 | 1.977851 | 0.502699 |
| N | 1.701422 | -0.572820 | -0.183191 |
| C | 2.940002 | 2.365351 | 0.426665 |
| C | 4.791241 | 3.214833 | -0.876645 |
| C | 3.192393 | 5.852273 | -1.450678 |
| H | 0.454446 | 7.006513 | -3.915028 |
| C | 2.083602 | 7.600272 | -2.677904 |
| O | -1.727100 | -2.080557 | 3.313528 |
| O | -1.489925 | 0.391705 | 3.468232 |
| H | -9.128356 | 1.672246 | 0.854589 |
| H | -6.502820 | 1.536654 | -2.417863 |
| C | -6.665619 | 3.432305 | -3.356445 |
| C | -5.133998 | 5.136476 | -2.653702 |
| C | -3.432950 | 4.623353 | -0.957361 |
| C | -1.652805 | 4.191814 | 0.692393 |
| S | 1.780981 | -1.733937 | -1.239925 |
| C | 3.775869 | 2.160492 | 1.556047 |
| C | 5.660420 | 2.900242 | 0.198305 |
| C | 5.347575 | 3.667610 | -2.090717 |
| C | 3.068692 | 7.175727 | -1.774286 |
| H | 3.952499 | 5.538846 | -0.752601 |
| H | 2.004101 | 8.648218 | -2.926273 |
| H | -7.478238 | 3.124167 | -3.997811 |
| C | -6.176528 | 4.743841 | -3.444252 |
| H | -4.739883 | 6.140339 | -2.720738 |
| H | -3.060167 | 5.633688 | -1.047335 |
| C | -1.547424 | 3.939051 | 2.055324 |
| C | -0.661499 | 4.961612 | 0.088346 |
| O | 0.645488 | -1.790181 | -2.151041 |
| O | 2.125387 | -2.992806 | -0.558320 |
| C | 5.114905 | 2.452555 | 1.415437 |
| C | 3.225566 | 1.776864 | 2.866092 |
| C | 7.049939 | 3.070569 | 0.028513 |
| C | 6.700837 | 3.809271 | -2.227684 |
| H | 4.689839 | 3.880473 | -2.920788 |
| H | 3.731110 | 7.903966 | -1.329815 |
| H | -6.623980 | 5.433456 | -4.144496 |
| C | -0.516159 | 4.491610 | 2.794074 |
| H | -2.285047 | 3.329684 | 2.552722 |
| C | 0.369770 | 5.496680 | 0.831413 |
| H | -0.696116 | 5.139673 | -0.976667 |
| H | 5.782224 | 2.339992 | 2.254775 |
| C | 4.016135 | 1.161515 | 3.837301 |
| C | 1.917698 | 2.108344 | 3.225454 |
| H | 7.702245 | 2.821154 | 0.851933 |
| C | 7.559670 | 3.512951 | -1.159429 |
| H | 7.116931 | 4.141644 | -3.167014 |
| C | 0.453781 | 5.296783 | 2.207624 |
| H | -0.492034 | 4.289550 | 3.851876 |
| H | 1.108645 | 6.096812 | 0.321964 |
| C | 3.533061 | 0.926975 | 5.114049 |
| H | 5.025367 | 0.862998 | 3.595400 |
| C | 1.429225 | 1.827755 | 4.484452 |
| H | 1.266532 | 2.604912 | 2.527982 |
| H | 8.625331 | 3.628091 | -1.288158 |
| C | 1.544295 | 5.996939 | 3.003709 |
| C | 2.226602 | 1.250419 | 5.468492 |
| H | 4.205390 | 0.486774 | 5.835262 |
| H | 0.397802 | 2.066424 | 4.685702 |
| C | -5.910093 | 0.475170 | 3.360113 |
| C | 1.301585 | 7.511286 | 2.906872 |
| C | 1.546611 | 5.600957 | 4.482771 |
| C | 2.922695 | 5.661761 | 2.420096 |
| C | 1.640686 | 1.036188 | 6.853698 |
| C | -6.632983 | -0.668487 | 3.042485 |
| C | -4.517631 | 0.476677 | 3.260818 |
| H | 2.057775 | 8.050320 | 3.474026 |
| H | 0.322702 | 7.762731 | 3.310005 |
| H | 1.341635 | 7.848170 | 1.874246 |
| H | 2.352288 | 6.123839 | 4.995029 |
| H | 1.710606 | 4.532376 | 4.597402 |
| H | 0.611716 | 5.876271 | 4.965171 |
| H | 3.008488 | 5.995747 | 1.390580 |
| H | 3.095427 | 4.589468 | 2.448544 |
| H | 3.701834 | 6.151505 | 3.001223 |
| C | 2.643896 | 0.431780 | 7.840982 |
| C | 1.201278 | 2.402031 | 7.404849 |
| C | 0.419877 | 0.108253 | 6.757596 |
| C | -5.966922 | -1.797967 | 2.575722 |
| C | -3.832157 | -0.657175 | 2.821721 |
| H | 2.167994 | 0.312693 | 8.812269 |
| H | 3.507099 | 1.081737 | 7.967158 |
| H | 2.983591 | -0.549779 | 7.517588 |
| H | 2.038202 | 3.097971 | 7.405976 |
| H | 0.839126 | 2.296736 | 8.425491 |
| H | 0.403164 | 2.826115 | 6.803558 |
| H | 0.723133 | -0.904561 | 6.501093 |
| H | -0.277261 | 0.439569 | 5.993104 |
| H | -0.098789 | 0.079768 | 7.714102 |
| C | -4.580615 | -1.781945 | 2.464156 |
| C | 4.236845 | -0.491361 | -1.987011 |
| C | 3.217630 | -1.391914 | -2.302960 |
| C | 5.262487 | -0.209027 | -2.888325 |
| C | 3.313310 | -2.084956 | -3.512218 |
| C | 5.328330 | -0.901831 | -4.093703 |
| C | 4.347491 | -1.836911 | -4.410807 |
| H | 0.953745 | -7.132651 | -0.679753 |
| H | -1.158976 | -6.454226 | 0.278137 |
| H | 0.229515 | -6.396940 | 3.020112 |
| N | 1.699759 | -5.605031 | 0.601747 |
| H | 1.720411 | -4.932495 | -0.178960 |
| S | 3.290091 | -5.931415 | 1.158639 |
| O | 3.902689 | -6.873692 | 0.236257 |
| O | 3.142358 | -6.288112 | 2.559601 |
| C | 4.155224 | -4.391863 | 1.009090 |
| C | 4.177516 | -3.521183 | 2.090531 |
| C | 4.858138 | -4.137624 | -0.167777 |
| C | 4.901314 | -2.337761 | 1.988190 |
| H | 3.653382 | -3.775276 | 3.012519 |
| C | 5.602065 | -2.969102 | -0.262851 |
| H | 4.835428 | -4.855306 | -0.989765 |
| C | 5.605839 | -2.090369 | 0.817618 |
| H | 4.933077 | -1.620161 | 2.808085 |
| H | 6.187262 | -2.737844 | -1.153396 |
| N | 6.435217 | -0.872188 | 0.735842 |
| O | 7.050947 | -0.685135 | -0.290004 |
| O | 6.461220 | -0.147731 | 1.704308 |
| F | 2.419756 | -2.993668 | -3.857500 |
| F | 4.411070 | -2.499627 | -5.553146 |
| F | 6.309237 | -0.662512 | -4.940768 |
| F | 4.282002 | 0.135149 | -0.824446 |
| F | 6.189179 | 0.680008 | -2.597437 |
| F | -7.943841 | -0.684266 | 3.185500 |
| F | -6.649565 | -2.888606 | 2.265725 |
| F | -4.002708 | -2.879457 | 2.005161 |
| F | -3.901322 | 1.586316 | 3.603445 |
| F | -6.545829 | 1.554630 | 3.785473 |
| Charge: |