| Title: | Hydroamination_S_second_TS182 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490675 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS182 | |||
| C | -2.833501 | 2.142022 | 2.729618 |
| C | -2.416422 | 3.132424 | 3.775897 |
| C | -2.805575 | 4.549367 | 3.373515 |
| C | -4.287768 | 4.498933 | 3.021270 |
| H | -1.319324 | 2.996806 | 3.849685 |
| H | -2.634654 | 5.258937 | 4.198118 |
| H | -4.892432 | 4.370458 | 3.933448 |
| C | -3.326752 | 0.819650 | 3.151112 |
| C | -3.012796 | -0.315142 | 2.385899 |
| C | -4.097786 | 0.656798 | 4.317780 |
| C | -3.467368 | -1.573586 | 2.763695 |
| H | -2.405732 | -0.248317 | 1.482787 |
| C | -4.563766 | -0.600433 | 4.684962 |
| H | -4.393241 | 1.521319 | 4.914988 |
| C | -4.247372 | -1.719370 | 3.908722 |
| H | -3.209411 | -2.432418 | 2.139403 |
| H | -5.186245 | -0.705457 | 5.577596 |
| H | -4.619629 | -2.705772 | 4.198561 |
| C | -2.151555 | 2.255577 | 1.413689 |
| H | -2.712606 | 1.774968 | 0.596905 |
| H | -1.899821 | 3.294348 | 1.152064 |
| H | 0.333432 | 4.237318 | -5.865960 |
| C | 0.778650 | 3.363012 | -5.394084 |
| C | -0.001928 | 2.106954 | -5.796674 |
| H | 1.815477 | 3.307913 | -5.718004 |
| H | 0.749114 | 3.503615 | -4.316449 |
| C | 0.500016 | 0.868383 | -5.073309 |
| C | -1.485902 | 2.328804 | -5.466470 |
| C | 0.168663 | 1.883912 | -7.307153 |
| C | -0.643548 | 3.473044 | -1.789863 |
| C | -0.297998 | -0.270843 | -5.013413 |
| C | 1.755760 | 0.805674 | -4.481267 |
| H | -2.126397 | 1.689738 | -6.068319 |
| H | -1.767970 | 3.360879 | -5.664754 |
| H | -1.668291 | 2.104080 | -4.419711 |
| H | -0.215023 | 2.739421 | -7.859542 |
| H | -0.369625 | 0.995007 | -7.627427 |
| H | 1.219993 | 1.752816 | -7.556072 |
| C | 0.161751 | 4.312114 | -1.024213 |
| C | -1.989167 | 3.738014 | -1.961537 |
| H | -0.237410 | 2.607954 | -2.284153 |
| C | 0.113816 | -1.408936 | -4.350056 |
| H | -1.266265 | -0.270097 | -5.488062 |
| C | 2.185411 | -0.337775 | -3.839105 |
| H | 2.422748 | 1.652971 | -4.504872 |
| C | 1.624801 | 4.162866 | -0.976070 |
| C | -0.461724 | 5.383340 | -0.378918 |
| C | -2.593829 | 4.855577 | -1.399862 |
| H | -2.547047 | 3.046149 | -2.566944 |
| C | 1.364511 | -1.455448 | -3.745056 |
| H | -0.532606 | -2.275556 | -4.313389 |
| H | 3.159713 | -0.357595 | -3.375271 |
| C | 2.277736 | 2.910482 | -1.120603 |
| C | 2.421358 | 5.283645 | -0.883587 |
| C | -1.802520 | 5.652179 | -0.573039 |
| H | 0.105486 | 6.029867 | 0.274044 |
| C | -4.003874 | 5.279683 | -1.782498 |
| C | 1.840336 | -2.620664 | -2.991503 |
| O | 1.519736 | 1.754254 | -1.274161 |
| C | 3.648749 | 2.801218 | -1.202213 |
| H | 1.966272 | 6.261786 | -0.841926 |
| C | 3.825920 | 5.211102 | -0.850029 |
| H | -2.220503 | 6.524153 | -0.089903 |
| C | -4.759585 | 4.163791 | -2.513161 |
| C | -4.842466 | 5.714165 | -0.573453 |
| C | -3.854552 | 6.479617 | -2.733292 |
| C | 1.023174 | -3.220214 | -2.011512 |
| C | 3.119556 | -3.099319 | -3.138567 |
| P | 1.547317 | 0.648842 | -0.102553 |
| C | 4.461126 | 3.950479 | -0.990287 |
| C | 4.283031 | 1.500209 | -1.511031 |
| C | 4.620186 | 6.365244 | -0.679679 |
| H | -5.802828 | 4.450442 | -2.635457 |
| H | -4.712091 | 3.228071 | -1.959149 |
| H | -4.342182 | 3.996297 | -3.502424 |
| H | -5.758631 | 6.191231 | -0.916079 |
| H | -4.314711 | 6.429546 | 0.051062 |
| H | -5.130653 | 4.859340 | 0.034287 |
| H | -3.224266 | 6.212847 | -3.578341 |
| H | -3.398182 | 7.323247 | -2.221281 |
| H | -4.827494 | 6.788031 | -3.109912 |
| O | -0.261146 | -2.694150 | -1.773721 |
| C | 1.460743 | -4.214539 | -1.172986 |
| H | 3.767545 | -2.662891 | -3.884720 |
| C | 3.624634 | -4.120255 | -2.312520 |
| O | 3.109944 | 0.546883 | 0.319977 |
| N | 0.985941 | -0.626865 | -0.816609 |
| N | 0.810844 | 1.151097 | 1.222534 |
| C | 5.865638 | 3.884093 | -0.883240 |
| C | 5.146259 | 1.362206 | -2.635162 |
| C | 4.048525 | 0.410550 | -0.704186 |
| H | 4.127463 | 7.322172 | -0.589285 |
| C | 5.981274 | 6.271509 | -0.603705 |
| P | -0.211191 | -1.616616 | -0.571561 |
| C | 0.587373 | -4.708194 | -0.083991 |
| C | 2.801246 | -4.686499 | -1.303215 |
| C | 4.960321 | -4.557537 | -2.437242 |
| S | 1.405871 | 1.293593 | 2.682212 |
| H | -1.178327 | 1.726930 | 1.498621 |
| C | 6.605244 | 5.018211 | -0.688129 |
| H | 6.351632 | 2.922433 | -0.939780 |
| C | 5.296701 | 2.372892 | -3.606621 |
| C | 5.834064 | 0.133054 | -2.816827 |
| C | 4.786264 | -0.793162 | -0.824227 |
| H | 6.581684 | 7.156754 | -0.460905 |
| O | 0.164607 | -2.468049 | 0.740160 |
| N | -1.693167 | -1.055578 | -0.383665 |
| C | 0.079992 | -3.850455 | 0.872553 |
| C | 0.328387 | -6.104505 | 0.030848 |
| C | 3.371868 | -5.634474 | -0.429955 |
| H | 5.566980 | -4.131125 | -3.223376 |
| C | 5.478180 | -5.488093 | -1.582956 |
| O | 0.332450 | 1.714048 | 3.582267 |
| O | 2.226322 | 0.181594 | 3.119125 |
| H | 7.678352 | 4.952431 | -0.593699 |
| H | 4.749593 | 3.296470 | -3.492765 |
| C | 6.106946 | 2.184768 | -4.692539 |
| C | 6.672498 | -0.021740 | -3.940885 |
| C | 5.672783 | -0.897199 | -1.869588 |
| C | 4.693437 | -1.847033 | 0.198063 |
| S | -2.499002 | -0.228420 | -1.459605 |
| C | -0.433550 | -4.340801 | 2.106367 |
| C | -0.283763 | -6.599610 | 1.209268 |
| C | 0.627394 | -7.011014 | -1.007489 |
| C | 4.675986 | -6.021563 | -0.565287 |
| H | 2.769400 | -6.050552 | 0.360233 |
| H | 6.503876 | -5.812225 | -1.679534 |
| H | 6.206685 | 2.963630 | -5.433909 |
| C | 6.809244 | 0.982288 | -4.857759 |
| H | 7.198875 | -0.957096 | -4.065880 |
| H | 6.243678 | -1.806482 | -1.987336 |
| C | 3.477336 | -2.289009 | 0.703854 |
| C | 5.856828 | -2.398052 | 0.726838 |
| O | -1.665241 | 0.581355 | -2.334558 |
| O | -3.619583 | 0.451613 | -0.798262 |
| C | -0.584475 | -5.700760 | 2.249045 |
| C | -0.674013 | -3.450147 | 3.254575 |
| C | -0.536310 | -7.982480 | 1.324846 |
| C | 0.352110 | -8.344063 | -0.873661 |
| H | 1.062712 | -6.634829 | -1.920828 |
| H | 5.098375 | -6.745785 | 0.115452 |
| H | 7.449605 | 0.854100 | -5.717789 |
| C | 3.435752 | -3.204129 | 1.733809 |
| H | 2.558044 | -1.913230 | 0.288892 |
| C | 5.806354 | -3.313385 | 1.762328 |
| H | 6.818268 | -2.074785 | 0.353261 |
| H | -0.928223 | -6.104699 | 3.189523 |
| C | -1.646470 | -3.752670 | 4.206079 |
| C | 0.127164 | -2.334392 | 3.494241 |
| H | -0.993191 | -8.349824 | 2.232416 |
| C | -0.224593 | -8.837775 | 0.305669 |
| H | 0.575007 | -9.025763 | -1.680892 |
| C | 4.593859 | -3.717330 | 2.308723 |
| H | 2.471562 | -3.508759 | 2.107278 |
| H | 6.738702 | -3.690354 | 2.151336 |
| C | -1.798383 | -2.989070 | 5.349995 |
| H | -2.305973 | -4.594542 | 4.049120 |
| C | -0.035982 | -1.572415 | 4.631355 |
| H | 0.909472 | -2.043013 | 2.814247 |
| H | -0.426926 | -9.894594 | 0.397103 |
| C | 4.481785 | -4.616565 | 3.529083 |
| C | -0.992057 | -1.883061 | 5.592751 |
| H | -2.556692 | -3.281481 | 6.059368 |
| H | 0.621135 | -0.726535 | 4.750118 |
| C | 4.674664 | 3.812121 | 2.513136 |
| C | 5.839428 | -5.157626 | 3.986870 |
| C | 3.878670 | -3.779894 | 4.667967 |
| C | 3.567894 | -5.814469 | 3.237273 |
| C | -1.071769 | -1.038322 | 6.852171 |
| C | 4.078544 | 5.059745 | 2.376666 |
| C | 3.887559 | 2.661596 | 2.609531 |
| H | 5.699897 | -5.812822 | 4.844571 |
| H | 6.500968 | -4.349285 | 4.288043 |
| H | 6.316449 | -5.732867 | 3.196317 |
| H | 3.805755 | -4.376609 | 5.575513 |
| H | 2.886234 | -3.421102 | 4.409470 |
| H | 4.504692 | -2.913729 | 4.869680 |
| H | 3.987211 | -6.423880 | 2.440239 |
| H | 2.571367 | -5.496756 | 2.943312 |
| H | 3.473757 | -6.432687 | 4.128142 |
| C | 0.269851 | -1.151115 | 7.590933 |
| C | -1.327802 | 0.426192 | 6.470876 |
| C | -2.186181 | -1.491719 | 7.799771 |
| C | 2.691833 | 5.157043 | 2.298329 |
| C | 2.494447 | 2.746522 | 2.557204 |
| H | 0.238198 | -0.583088 | 8.518744 |
| H | 1.080311 | -0.767533 | 6.978611 |
| H | 0.483486 | -2.191070 | 7.829866 |
| H | -1.264746 | 1.056277 | 7.356420 |
| H | -2.322634 | 0.524463 | 6.042746 |
| H | -0.611174 | 0.782712 | 5.736275 |
| H | -2.013965 | -2.507197 | 8.148820 |
| H | -3.156240 | -1.442464 | 7.310466 |
| H | -2.212239 | -0.838191 | 8.669564 |
| C | 1.916654 | 4.007006 | 2.388778 |
| C | -3.505276 | -2.791494 | -2.157069 |
| C | -3.278475 | -1.464198 | -2.531375 |
| C | -4.076413 | -3.699622 | -3.046946 |
| C | -3.727732 | -1.053323 | -3.790297 |
| C | -4.482637 | -3.277038 | -4.307581 |
| C | -4.290135 | -1.952763 | -4.688328 |
| H | -4.640763 | 5.401145 | 2.497878 |
| H | -2.208408 | 4.903000 | 2.517453 |
| H | -2.843037 | 2.885302 | 4.758898 |
| N | -4.501684 | 3.293914 | 2.190605 |
| H | -4.238256 | 3.471731 | 1.214940 |
| S | -6.189419 | 2.832515 | 2.187450 |
| O | -6.904017 | 3.961917 | 1.624102 |
| O | -6.463964 | 2.367611 | 3.530347 |
| C | -6.253416 | 1.492491 | 1.031954 |
| C | -6.512416 | 1.787608 | -0.307416 |
| C | -6.135188 | 0.186582 | 1.499453 |
| C | -6.620893 | 0.740686 | -1.213967 |
| H | -6.648088 | 2.820910 | -0.632576 |
| C | -6.245999 | -0.859647 | 0.591463 |
| H | -5.974591 | -0.012398 | 2.560192 |
| C | -6.487078 | -0.559639 | -0.742449 |
| H | -6.805314 | 0.921160 | -2.273054 |
| H | -6.146907 | -1.897509 | 0.909028 |
| N | -6.615195 | -1.675225 | -1.699736 |
| O | -6.536751 | -2.800600 | -1.260192 |
| O | -6.794834 | -1.394833 | -2.864182 |
| F | -3.646672 | 0.208910 | -4.168483 |
| F | -4.697075 | -1.540689 | -5.877050 |
| F | -5.048934 | -4.126958 | -5.139720 |
| F | -3.203662 | -3.253997 | -0.957092 |
| F | -4.279461 | -4.950936 | -2.676466 |
| F | 4.820059 | 6.148893 | 2.329160 |
| F | 2.119935 | 6.342500 | 2.153288 |
| F | 0.601733 | 4.156057 | 2.306665 |
| F | 4.524232 | 1.522616 | 2.756781 |
| F | 5.992007 | 3.720382 | 2.576513 |
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