| Title: | Hydroamination_S_initial_TS337_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490649 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS337_0 | |||
| C | -1.250800 | 4.253087 | 1.642049 |
| C | -0.469869 | 5.538131 | 1.767261 |
| C | -0.857756 | 6.575540 | 0.696509 |
| C | -1.194350 | 5.864424 | -0.606368 |
| H | 0.593683 | 5.271975 | 1.653983 |
| H | -1.741572 | 7.146748 | 1.029313 |
| H | -1.496660 | 6.582221 | -1.385117 |
| C | -2.396095 | 3.948640 | 2.487971 |
| C | -3.143663 | 2.778291 | 2.248515 |
| C | -2.781347 | 4.788125 | 3.550320 |
| C | -4.220889 | 2.448160 | 3.059118 |
| H | -2.910450 | 2.144924 | 1.392918 |
| C | -3.851527 | 4.449627 | 4.367206 |
| H | -2.237046 | 5.710564 | 3.757306 |
| C | -4.568835 | 3.276465 | 4.126531 |
| H | -4.786493 | 1.536861 | 2.852943 |
| H | -4.129402 | 5.104591 | 5.196847 |
| H | -5.409057 | 3.010237 | 4.774277 |
| C | -0.515213 | 3.168953 | 0.993516 |
| H | -1.087200 | 2.285283 | 0.697937 |
| H | 0.137881 | 3.505214 | 0.174031 |
| H | 5.631131 | -0.213144 | -5.409505 |
| C | 4.924673 | -0.644615 | -4.702619 |
| C | 3.787517 | -1.343113 | -5.458730 |
| H | 5.462245 | -1.344380 | -4.070449 |
| H | 4.536757 | 0.154877 | -4.076266 |
| C | 2.796065 | -1.952037 | -4.478086 |
| C | 3.142225 | -0.322309 | -6.400494 |
| C | 4.369175 | -2.483947 | -6.308528 |
| C | 2.132016 | 1.580506 | -3.238478 |
| C | 1.430657 | -1.695049 | -4.524893 |
| C | 3.242159 | -2.857400 | -3.517086 |
| H | 3.900520 | 0.078970 | -7.070587 |
| H | 2.712917 | 0.506503 | -5.843150 |
| H | 2.369770 | -0.784815 | -7.010358 |
| H | 5.071970 | -2.088216 | -7.038952 |
| H | 3.573233 | -3.001589 | -6.839894 |
| H | 4.891130 | -3.206937 | -5.687094 |
| C | 2.925145 | 2.421653 | -2.462021 |
| C | 1.064708 | 2.070158 | -3.962579 |
| H | 2.352454 | 0.527504 | -3.295058 |
| C | 0.541316 | -2.335620 | -3.681085 |
| H | 1.027980 | -0.993710 | -5.236667 |
| C | 2.361923 | -3.508633 | -2.677998 |
| H | 4.295014 | -3.079298 | -3.425409 |
| C | 4.107453 | 1.874715 | -1.778667 |
| C | 2.598261 | 3.774398 | -2.427031 |
| C | 0.744658 | 3.420922 | -3.952064 |
| H | 0.477841 | 1.369281 | -4.527567 |
| C | 0.991364 | -3.274390 | -2.759624 |
| H | -0.511376 | -2.115849 | -3.764357 |
| H | 2.744738 | -4.203010 | -1.944231 |
| C | 4.040230 | 0.584213 | -1.198212 |
| C | 5.321856 | 2.517648 | -1.783834 |
| C | 1.529694 | 4.258049 | -3.160448 |
| H | 3.178126 | 4.451883 | -1.816618 |
| C | -0.388673 | 3.983375 | -4.794631 |
| C | 0.061348 | -4.051805 | -1.928569 |
| O | 2.791865 | -0.034372 | -1.149851 |
| C | 5.155626 | -0.086882 | -0.743205 |
| H | 5.414338 | 3.487844 | -2.249405 |
| C | 6.467263 | 1.929864 | -1.209904 |
| H | 1.319842 | 5.318145 | -3.119798 |
| C | -1.187217 | 2.882290 | -5.498159 |
| C | -1.359955 | 4.758580 | -3.895945 |
| C | 0.204928 | 4.924043 | -5.853534 |
| C | -1.007252 | -3.429989 | -1.249009 |
| C | 0.207703 | -5.410136 | -1.778322 |
| P | 2.135842 | -0.234951 | 0.312332 |
| C | 6.391445 | 0.614843 | -0.677360 |
| C | 5.032371 | -1.521755 | -0.395052 |
| C | 7.704363 | 2.608635 | -1.175002 |
| H | -2.031737 | 3.323892 | -6.024721 |
| H | -1.564054 | 2.163842 | -4.773310 |
| H | -0.574510 | 2.363196 | -6.231329 |
| H | -2.201214 | 5.118143 | -4.486351 |
| H | -0.878517 | 5.621531 | -3.445531 |
| H | -1.727538 | 4.098703 | -3.111643 |
| H | 0.902154 | 4.381970 | -6.488542 |
| H | 0.738830 | 5.750370 | -5.391030 |
| H | -0.585306 | 5.333124 | -6.479586 |
| O | -1.167673 | -2.045569 | -1.370926 |
| C | -1.883037 | -4.113671 | -0.437352 |
| H | 1.008292 | -5.919176 | -2.295697 |
| C | -0.655445 | -6.163379 | -0.959993 |
| O | 3.336923 | -0.912601 | 1.146277 |
| N | 0.940801 | -1.204498 | 0.014730 |
| N | 1.848917 | 1.132131 | 1.080721 |
| C | 7.536077 | 0.063773 | -0.063813 |
| C | 5.797830 | -2.526958 | -1.054840 |
| C | 4.069627 | -1.909351 | 0.506577 |
| H | 7.759329 | 3.601023 | -1.597885 |
| C | 8.805761 | 2.032625 | -0.605915 |
| P | -0.611273 | -1.177021 | -0.124932 |
| C | -2.896205 | -3.361988 | 0.338475 |
| C | -1.714486 | -5.518087 | -0.266132 |
| C | -0.467503 | -7.552040 | -0.790502 |
| S | 2.383447 | 1.526814 | 2.519720 |
| H | 0.203355 | 2.865974 | 1.791380 |
| C | 8.714045 | 0.758267 | -0.026921 |
| H | 7.465295 | -0.915347 | 0.385262 |
| C | 6.775596 | -2.236473 | -2.029490 |
| C | 5.531325 | -3.890394 | -0.750724 |
| C | 3.779703 | -3.257864 | 0.809853 |
| H | 9.745543 | 2.562285 | -0.579384 |
| O | -1.114482 | -2.014518 | 1.161801 |
| N | -1.378625 | 0.224834 | -0.272009 |
| C | -2.466150 | -2.357819 | 1.180063 |
| C | -4.278306 | -3.691298 | 0.303745 |
| C | -2.515473 | -6.290696 | 0.601266 |
| H | 0.335354 | -8.031669 | -1.331589 |
| C | -1.272526 | -8.274595 | 0.043700 |
| O | 1.739645 | 2.777205 | 2.937964 |
| O | 2.375990 | 0.453152 | 3.495323 |
| H | 9.579991 | 0.329115 | 0.453289 |
| H | 6.979701 | -1.207917 | -2.281948 |
| C | 7.466220 | -3.237639 | -2.657071 |
| C | 6.268780 | -4.896716 | -1.410829 |
| C | 4.522813 | -4.223585 | 0.175639 |
| C | 2.691606 | -3.574652 | 1.744838 |
| S | -2.139392 | 0.817702 | -1.512917 |
| C | -3.314538 | -1.742307 | 2.135827 |
| C | -5.149600 | -3.071759 | 1.238200 |
| C | -4.817755 | -4.590911 | -0.639797 |
| C | -2.299234 | -7.633364 | 0.751248 |
| H | -3.305032 | -5.811923 | 1.158081 |
| H | -1.119692 | -9.336013 | 0.170337 |
| H | 8.208135 | -2.994443 | -3.403302 |
| C | 7.216590 | -4.580764 | -2.342924 |
| H | 6.062157 | -5.928652 | -1.166075 |
| H | 4.335756 | -5.266804 | 0.386656 |
| C | 2.537135 | -2.873779 | 2.936786 |
| C | 1.778648 | -4.585861 | 1.456517 |
| O | -1.452018 | 0.708896 | -2.785075 |
| O | -2.624105 | 2.166687 | -1.160814 |
| C | -4.635225 | -2.129951 | 2.151759 |
| C | -2.754579 | -0.839394 | 3.157058 |
| C | -6.515174 | -3.432150 | 1.237053 |
| C | -6.149264 | -4.902547 | -0.625596 |
| H | -4.160816 | -5.027572 | -1.376920 |
| H | -2.920554 | -8.207182 | 1.422947 |
| H | 7.772763 | -5.358343 | -2.845053 |
| C | 1.503549 | -3.173608 | 3.802743 |
| H | 3.226647 | -2.090347 | 3.207105 |
| C | 0.757907 | -4.888230 | 2.335517 |
| H | 1.856820 | -5.133670 | 0.527933 |
| H | -5.314057 | -1.692542 | 2.868798 |
| C | -1.732292 | 0.065495 | 2.878521 |
| C | -3.187396 | -0.933481 | 4.478564 |
| H | -7.170952 | -2.968792 | 1.959066 |
| C | -7.002346 | -4.332162 | 0.331694 |
| H | -6.553347 | -5.586257 | -1.356204 |
| C | 0.595227 | -4.189044 | 3.529657 |
| H | 1.427251 | -2.586895 | 4.702359 |
| H | 0.081793 | -5.689231 | 2.075022 |
| C | -1.133945 | 0.794553 | 3.885292 |
| H | -1.379973 | 0.204353 | 1.872278 |
| C | -2.601019 | -0.178954 | 5.479022 |
| H | -3.964024 | -1.638008 | 4.739777 |
| H | -8.048435 | -4.596263 | 0.334236 |
| C | -0.491068 | -4.590672 | 4.515468 |
| C | -1.543897 | 0.684756 | 5.210162 |
| H | -0.303550 | 1.428878 | 3.623219 |
| H | -2.965419 | -0.303572 | 6.486306 |
| C | 6.495842 | 1.790951 | 2.613710 |
| C | -0.073845 | -5.923432 | 5.156073 |
| C | -0.685859 | -3.548042 | 5.620684 |
| C | -1.832299 | -4.769951 | 3.795517 |
| C | -0.781523 | 1.431587 | 6.288664 |
| C | 6.724544 | 2.978260 | 1.929144 |
| C | 5.193287 | 1.313513 | 2.776279 |
| H | -0.824389 | -6.249117 | 5.873660 |
| H | 0.876279 | -5.812307 | 5.674176 |
| H | 0.039167 | -6.695678 | 4.398899 |
| H | -1.528605 | -3.834711 | 6.247674 |
| H | -0.894531 | -2.570169 | 5.193032 |
| H | 0.192662 | -3.479491 | 6.257406 |
| H | -2.086712 | -3.863884 | 3.253323 |
| H | -2.620504 | -4.975091 | 4.517933 |
| H | -1.799164 | -5.596717 | 3.092291 |
| C | -1.545257 | 1.473661 | 7.616688 |
| C | 0.551490 | 0.696256 | 6.494679 |
| C | -0.503452 | 2.875921 | 5.847432 |
| C | 5.656917 | 3.659290 | 1.349622 |
| C | 4.109289 | 2.011125 | 2.241941 |
| H | -0.995413 | 2.076896 | 8.335954 |
| H | -1.657838 | 0.478897 | 8.040215 |
| H | -2.530129 | 1.916596 | 7.481621 |
| H | 1.151875 | 1.212179 | 7.241251 |
| H | 1.115159 | 0.648766 | 5.565378 |
| H | 0.370475 | -0.320345 | 6.839094 |
| H | -1.428610 | 3.365580 | 5.547012 |
| H | 0.197860 | 2.911276 | 5.018546 |
| H | -0.068959 | 3.433901 | 6.674565 |
| C | 4.363844 | 3.176558 | 1.513860 |
| C | -4.610506 | -0.093187 | -0.620222 |
| C | -3.659263 | -0.169185 | -1.638659 |
| C | -5.809759 | -0.790042 | -0.678288 |
| C | -3.927577 | -1.016438 | -2.715167 |
| C | -6.073670 | -1.613197 | -1.770384 |
| C | -5.122359 | -1.738623 | -2.775781 |
| H | -0.339414 | 5.283562 | -0.985029 |
| H | -0.037458 | 7.297516 | 0.555630 |
| H | -0.584914 | 5.979554 | 2.766466 |
| N | -2.273509 | 4.918761 | -0.314074 |
| H | -2.255796 | 4.001942 | -0.795151 |
| S | -3.840289 | 5.615041 | -0.330316 |
| O | -3.805261 | 6.740682 | -1.250092 |
| O | -4.266576 | 5.826901 | 1.040371 |
| C | -4.815681 | 4.318454 | -1.053646 |
| C | -4.720934 | 4.108331 | -2.428092 |
| C | -5.660336 | 3.572905 | -0.239207 |
| C | -5.466524 | 3.089331 | -3.003770 |
| H | -4.064379 | 4.730413 | -3.039126 |
| C | -6.442373 | 2.579319 | -0.821356 |
| H | -5.702629 | 3.771383 | 0.834009 |
| C | -6.315891 | 2.350516 | -2.186440 |
| H | -5.402596 | 2.864066 | -4.068680 |
| H | -7.124077 | 1.968892 | -0.228267 |
| N | -7.106948 | 1.265900 | -2.797012 |
| O | -8.007496 | 0.793270 | -2.139489 |
| O | -6.792089 | 0.905528 | -3.909167 |
| F | -3.087139 | -1.180509 | -3.711266 |
| F | -5.360289 | -2.529237 | -3.805218 |
| F | -7.216479 | -2.255219 | -1.856257 |
| F | -4.414040 | 0.672657 | 0.443751 |
| F | -6.716812 | -0.623841 | 0.270672 |
| F | 7.948164 | 3.458719 | 1.826446 |
| F | 5.875397 | 4.774460 | 0.671128 |
| F | 3.382461 | 3.864078 | 0.953155 |
| F | 5.051364 | 0.195534 | 3.453030 |
| F | 7.513631 | 1.133454 | 3.143281 |
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