| Title: | Hydroamination_S_second_TS12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490661 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS12 | |||
| C | 0.475640 | 4.485566 | -1.159223 |
| C | -0.660873 | 5.291816 | -1.715493 |
| C | -1.232126 | 6.242287 | -0.672028 |
| C | -0.050592 | 7.038018 | -0.130214 |
| H | -1.392632 | 4.529265 | -2.042135 |
| H | -1.977109 | 6.919572 | -1.118314 |
| H | 0.310434 | 7.748692 | -0.891224 |
| C | 1.633116 | 4.186247 | -2.017875 |
| C | 2.349878 | 2.988844 | -1.843545 |
| C | 2.025233 | 5.064238 | -3.047663 |
| C | 3.407091 | 2.670326 | -2.692216 |
| H | 2.094653 | 2.293998 | -1.042541 |
| C | 3.093364 | 4.753338 | -3.877481 |
| H | 1.521117 | 6.020929 | -3.187004 |
| C | 3.779970 | 3.547445 | -3.707072 |
| H | 3.942194 | 1.730350 | -2.548917 |
| H | 3.390442 | 5.453121 | -4.662772 |
| H | 4.611872 | 3.293630 | -4.370489 |
| C | 0.124613 | 3.527900 | -0.075299 |
| H | 0.990186 | 3.217519 | 0.530108 |
| H | -0.691264 | 3.891020 | 0.568291 |
| H | -5.700082 | -0.367005 | 5.165115 |
| C | -4.939319 | -0.800339 | 4.518094 |
| C | -3.788420 | -1.360409 | 5.363043 |
| H | -5.404854 | -1.579264 | 3.922093 |
| H | -4.578410 | -0.025378 | 3.847067 |
| C | -2.723284 | -1.975305 | 4.466887 |
| C | -3.246356 | -0.228409 | 6.240732 |
| C | -4.325180 | -2.468793 | 6.282455 |
| C | -2.243293 | 1.577358 | 3.053627 |
| C | -1.378847 | -1.629807 | 4.541510 |
| C | -3.074910 | -2.977884 | 3.565092 |
| H | -2.470138 | -0.589848 | 6.910940 |
| H | -4.053896 | 0.173056 | 6.850646 |
| H | -2.848407 | 0.580832 | 5.633426 |
| H | -5.079538 | -2.066975 | 6.956059 |
| H | -3.517169 | -2.887686 | 6.878614 |
| H | -4.774158 | -3.272136 | 5.704246 |
| C | -3.183201 | 2.244208 | 2.271621 |
| C | -1.257707 | 2.265958 | 3.732960 |
| H | -2.277657 | 0.505827 | 3.152683 |
| C | -0.417655 | -2.280771 | 3.788768 |
| H | -1.047573 | -0.847723 | 5.204669 |
| C | -2.123786 | -3.634983 | 2.812923 |
| H | -4.108281 | -3.270811 | 3.451417 |
| C | -4.258568 | 1.507325 | 1.592285 |
| C | -3.102027 | 3.633673 | 2.202100 |
| C | -1.183510 | 3.651011 | 3.683731 |
| H | -0.540981 | 1.691336 | 4.292280 |
| C | -0.772842 | -3.314406 | 2.929170 |
| H | 0.615230 | -1.988730 | 3.894786 |
| H | -2.435148 | -4.403131 | 2.119822 |
| C | -4.023318 | 0.206804 | 1.080613 |
| C | -5.534951 | 2.012742 | 1.503060 |
| C | -2.125697 | 4.317358 | 2.901103 |
| H | -3.803887 | 4.185718 | 1.593908 |
| C | -0.145605 | 4.435849 | 4.468012 |
| C | 0.227957 | -4.093477 | 2.187232 |
| O | -2.731721 | -0.309839 | 1.160194 |
| C | -5.033117 | -0.579399 | 0.566636 |
| H | -5.760884 | 2.980039 | 1.926997 |
| C | -6.574408 | 1.295254 | 0.879970 |
| H | -2.114745 | 5.397583 | 2.840330 |
| C | 0.666017 | 5.306704 | 3.499430 |
| C | -0.865516 | 5.325277 | 5.492104 |
| C | 0.838012 | 3.524625 | 5.207095 |
| C | 1.297355 | -3.462230 | 1.517325 |
| C | 0.142115 | -5.462761 | 2.098335 |
| P | -1.928543 | -0.487808 | -0.229663 |
| C | -6.325103 | -0.013477 | 0.388689 |
| C | -4.742464 | -1.998520 | 0.262144 |
| C | -7.868084 | 1.842063 | 0.739147 |
| H | 1.379004 | 5.911551 | 4.056705 |
| H | 0.021330 | 5.985110 | 2.944208 |
| H | 1.208358 | 4.653242 | 2.816064 |
| H | -0.141293 | 5.877064 | 6.087643 |
| H | -1.466524 | 4.713597 | 6.160863 |
| H | -1.522790 | 6.040268 | 5.003780 |
| H | 1.329227 | 2.840263 | 4.518213 |
| H | 0.329119 | 2.947826 | 5.975178 |
| H | 1.599168 | 4.131035 | 5.695246 |
| O | 1.412934 | -2.071470 | 1.586137 |
| C | 2.217598 | -4.145552 | 0.756824 |
| H | -0.655727 | -5.980415 | 2.611438 |
| C | 1.062524 | -6.217662 | 1.346480 |
| O | -3.014549 | -1.230786 | -1.165701 |
| N | -0.721839 | -1.396630 | 0.172154 |
| N | -1.649011 | 0.905471 | -0.959605 |
| C | -7.358001 | -0.692667 | -0.290850 |
| C | -5.446987 | -3.060630 | 0.897276 |
| C | -3.689820 | -2.297175 | -0.570829 |
| H | -8.055481 | 2.830997 | 1.131163 |
| C | -8.857631 | 1.146061 | 0.103042 |
| P | 0.831877 | -1.274457 | 0.305166 |
| C | 3.206907 | -3.383468 | -0.038361 |
| C | 2.112893 | -5.561926 | 0.649280 |
| C | 0.938470 | -7.619852 | 1.241273 |
| S | -2.042920 | 1.280069 | -2.444832 |
| H | -0.271057 | 2.614169 | -0.566053 |
| C | -8.593232 | -0.122800 | -0.433835 |
| H | -7.154438 | -1.667943 | -0.706152 |
| C | -6.499016 | -2.849975 | 1.813266 |
| C | -5.036343 | -4.395368 | 0.632908 |
| C | -3.251496 | -3.614836 | -0.826175 |
| H | -9.841276 | 1.575763 | -0.007728 |
| O | 1.379817 | -2.145305 | -0.942863 |
| N | 1.504645 | 0.174295 | 0.398624 |
| C | 2.743441 | -2.440375 | -0.931648 |
| C | 4.602782 | -3.640261 | 0.036095 |
| C | 2.970789 | -6.340092 | -0.156275 |
| H | 0.141783 | -8.107453 | 1.784587 |
| C | 1.796415 | -8.346303 | 0.465212 |
| O | -1.431880 | 2.565981 | -2.783901 |
| O | -1.882741 | 0.213614 | -3.414800 |
| H | -9.372383 | -0.647398 | -0.965215 |
| H | -6.809159 | -1.841457 | 2.037994 |
| C | -7.126462 | -3.903792 | 2.419981 |
| C | -5.713794 | -5.459001 | 1.267318 |
| C | -3.946463 | -4.638452 | -0.225411 |
| C | -2.084525 | -3.868346 | -1.680831 |
| S | 2.243110 | 0.811894 | 1.641039 |
| C | 3.579573 | -1.842238 | -1.908384 |
| C | 5.461115 | -3.027246 | -0.914177 |
| C | 5.167524 | -4.456023 | 1.038947 |
| C | 2.815532 | -7.696483 | -0.245593 |
| H | 3.757494 | -5.854519 | -0.711432 |
| H | 1.691956 | -9.418332 | 0.387462 |
| H | -7.926882 | -3.723009 | 3.122272 |
| C | -6.737122 | -5.221541 | 2.140802 |
| H | -5.398798 | -6.469898 | 1.051982 |
| H | -3.651235 | -5.661673 | -0.408273 |
| C | -1.873659 | -3.166326 | -2.863427 |
| C | -1.162639 | -4.853888 | -1.332468 |
| O | 1.552748 | 0.654165 | 2.908849 |
| O | 2.651837 | 2.181107 | 1.297862 |
| C | 4.917034 | -2.166320 | -1.887915 |
| C | 2.996732 | -1.017514 | -2.980595 |
| C | 6.843509 | -3.310820 | -0.865739 |
| C | 6.514283 | -4.691961 | 1.070709 |
| H | 4.518061 | -4.886654 | 1.786224 |
| H | 3.480035 | -8.275094 | -0.870340 |
| H | -7.246333 | -6.041580 | 2.624932 |
| C | -0.799173 | -3.465538 | -3.679919 |
| H | -2.554682 | -2.389444 | -3.171415 |
| C | -0.101764 | -5.154951 | -2.161189 |
| H | -1.270915 | -5.386526 | -0.398231 |
| H | 5.584426 | -1.734346 | -2.618809 |
| C | 3.440360 | -1.169731 | -4.293067 |
| C | 1.954251 | -0.122928 | -2.751026 |
| H | 7.489537 | -2.851996 | -1.599323 |
| C | 7.357414 | -4.129735 | 0.100013 |
| H | 6.937531 | -5.309936 | 1.847768 |
| C | 0.094889 | -4.481200 | -3.365135 |
| H | -0.684491 | -2.884104 | -4.579091 |
| H | 0.575904 | -5.939800 | -1.858180 |
| C | 2.842145 | -0.479983 | -5.332710 |
| H | 4.237166 | -1.865998 | -4.513233 |
| C | 1.352660 | 0.550451 | -3.794487 |
| H | 1.603225 | 0.067518 | -1.751982 |
| H | 8.416347 | -4.334256 | 0.134501 |
| C | 1.204214 | -4.918770 | -4.308739 |
| C | 1.770547 | 0.379677 | -5.110845 |
| H | 3.214198 | -0.648131 | -6.331084 |
| H | 0.524209 | 1.197422 | -3.559860 |
| C | -6.147255 | 1.213080 | -2.896030 |
| C | 0.856253 | -6.323747 | -4.825228 |
| C | 1.353924 | -3.980702 | -5.509472 |
| C | 2.546214 | -4.965953 | -3.569743 |
| C | 1.007151 | 1.059743 | -6.232631 |
| C | -6.535571 | 2.367201 | -2.226882 |
| C | -4.798131 | 0.854623 | -2.958542 |
| H | 1.622237 | -6.671757 | -5.515533 |
| H | -0.098476 | -6.307948 | -5.346710 |
| H | 0.784371 | -7.032692 | -4.004254 |
| H | 2.191138 | -4.307688 | -6.124051 |
| H | 1.548327 | -2.962717 | -5.181063 |
| H | 0.460630 | -3.992414 | -6.129410 |
| H | 2.531954 | -5.701597 | -2.771188 |
| H | 2.768659 | -3.994170 | -3.138863 |
| H | 3.344964 | -5.231750 | -4.260136 |
| C | -0.306419 | 0.285642 | -6.417824 |
| C | 0.692545 | 2.516553 | -5.864429 |
| C | 1.784572 | 1.057301 | -7.553765 |
| C | -5.578778 | 3.142003 | -1.576263 |
| C | -3.822868 | 1.643016 | -2.345058 |
| H | -0.917048 | 0.759088 | -7.184273 |
| H | -0.868269 | 0.257952 | -5.486999 |
| H | -0.099251 | -0.737867 | -6.725403 |
| H | 0.223471 | 3.015401 | -6.710514 |
| H | 1.606778 | 3.050616 | -5.611168 |
| H | 0.011325 | 2.576411 | -5.020561 |
| H | 1.918667 | 0.047387 | -7.933007 |
| H | 2.760476 | 1.522435 | -7.429547 |
| H | 1.232084 | 1.619563 | -8.303756 |
| C | -4.240651 | 2.773764 | -1.640502 |
| C | 4.740448 | 0.057392 | 0.709946 |
| C | 3.817911 | -0.081319 | 1.748543 |
| C | 5.998355 | -0.529344 | 0.761711 |
| C | 4.176149 | -0.867519 | 2.843557 |
| C | 6.357613 | -1.269716 | 1.883822 |
| C | 5.437470 | -1.461273 | 2.907426 |
| H | -0.289511 | 7.607381 | 0.782134 |
| H | -1.743073 | 5.692800 | 0.135002 |
| H | -0.360481 | 5.854331 | -2.610381 |
| N | 1.043571 | 6.078175 | 0.121280 |
| H | 0.914763 | 5.603741 | 1.021741 |
| S | 2.588689 | 6.883426 | 0.188794 |
| O | 2.490049 | 7.845069 | 1.270490 |
| O | 2.869414 | 7.306047 | -1.166980 |
| C | 3.677205 | 5.578738 | 0.686275 |
| C | 3.812781 | 5.324380 | 2.052466 |
| C | 4.399994 | 4.882934 | -0.279049 |
| C | 4.650644 | 4.296880 | 2.462568 |
| H | 3.279555 | 5.933319 | 2.783873 |
| C | 5.268076 | 3.878504 | 0.136813 |
| H | 4.294918 | 5.130008 | -1.337753 |
| C | 5.362684 | 3.601465 | 1.493993 |
| H | 4.761225 | 4.034112 | 3.514829 |
| H | 5.852692 | 3.301548 | -0.579412 |
| N | 6.266933 | 2.524277 | 1.930585 |
| O | 7.108738 | 2.154173 | 1.142250 |
| O | 6.106836 | 2.075156 | 3.043052 |
| F | 3.363144 | -1.083575 | 3.854353 |
| F | 5.771632 | -2.190356 | 3.958394 |
| F | 7.564022 | -1.790398 | 1.974887 |
| F | 4.456411 | 0.787685 | -0.361688 |
| F | 6.861448 | -0.345713 | -0.219472 |
| F | -7.802374 | 2.732053 | -2.212838 |
| F | -5.943914 | 4.230547 | -0.916988 |
| F | -3.369242 | 3.549753 | -1.008972 |
| F | -4.508664 | -0.240809 | -3.623409 |
| F | -7.058331 | 0.468645 | -3.498507 |
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