| Title: | Hydroamination_S_initial_TS168_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490632 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS168_0 | |||
| C | 0.699784 | 4.426647 | -0.899171 |
| C | -0.391067 | 5.261877 | -1.490100 |
| C | -1.123702 | 6.064556 | -0.422952 |
| C | -0.060438 | 6.843331 | 0.344513 |
| H | -1.050628 | 4.518614 | -1.980739 |
| H | -1.844089 | 6.760035 | -0.881625 |
| H | 0.331774 | 7.663936 | -0.275227 |
| C | 1.965551 | 4.251519 | -1.624707 |
| C | 2.736394 | 3.088575 | -1.431237 |
| C | 2.419910 | 5.219080 | -2.542858 |
| C | 3.912995 | 2.899919 | -2.148392 |
| H | 2.427228 | 2.317627 | -0.722765 |
| C | 3.592033 | 5.022067 | -3.260962 |
| H | 1.873566 | 6.152930 | -2.683471 |
| C | 4.337647 | 3.857677 | -3.067281 |
| H | 4.502661 | 1.998914 | -1.976863 |
| H | 3.928029 | 5.783129 | -3.970303 |
| H | 5.269844 | 3.705920 | -3.619845 |
| C | 0.272685 | 3.375024 | 0.055958 |
| H | 1.073120 | 3.032565 | 0.729039 |
| H | -0.623634 | 3.655336 | 0.628021 |
| H | -5.891830 | 0.281001 | 4.831002 |
| C | -5.158993 | -0.261854 | 4.236455 |
| C | -4.094675 | -0.880856 | 5.150283 |
| H | -5.682605 | -1.023284 | 3.666665 |
| H | -4.699352 | 0.433092 | 3.539313 |
| C | -3.066952 | -1.643149 | 4.327041 |
| C | -3.471783 | 0.245384 | 5.980475 |
| C | -4.762448 | -1.879132 | 6.108826 |
| C | -2.192303 | 1.857527 | 2.767104 |
| C | -1.698142 | -1.437084 | 4.450264 |
| C | -3.484430 | -2.643316 | 3.451080 |
| H | -2.761336 | -0.146824 | 6.703979 |
| H | -4.255184 | 0.764901 | 6.529792 |
| H | -2.971014 | 0.968395 | 5.341115 |
| H | -5.497061 | -1.371139 | 6.730605 |
| H | -4.016963 | -2.335264 | 6.756798 |
| H | -5.265514 | -2.670146 | 5.558676 |
| C | -3.170981 | 2.496375 | 2.003552 |
| C | -1.283947 | 2.582064 | 3.511359 |
| H | -2.144031 | 0.783598 | 2.815383 |
| C | -0.781086 | -2.215411 | 3.767303 |
| H | -1.311462 | -0.665641 | 5.095282 |
| C | -2.578087 | -3.420579 | 2.760302 |
| H | -4.537211 | -2.836539 | 3.306410 |
| C | -4.229375 | 1.752393 | 1.300850 |
| C | -3.161513 | 3.891169 | 1.992442 |
| C | -1.332404 | 3.973204 | 3.575133 |
| H | -0.536749 | 2.031360 | 4.060972 |
| C | -1.206616 | -3.234252 | 2.921557 |
| H | 0.270132 | -2.027488 | 3.914838 |
| H | -2.940678 | -4.177629 | 2.079833 |
| C | -4.038757 | 0.425822 | 0.835444 |
| C | -5.485687 | 2.299576 | 1.151311 |
| C | -2.273459 | 4.611095 | 2.774099 |
| H | -3.864782 | 4.430702 | 1.375132 |
| C | -0.424627 | 4.703669 | 4.551725 |
| C | -0.260465 | -4.123108 | 2.233702 |
| O | -2.792710 | -0.175786 | 0.998195 |
| C | -5.060663 | -0.320489 | 0.284655 |
| H | -5.696971 | 3.280068 | 1.550318 |
| C | -6.528584 | 1.619321 | 0.495950 |
| H | -2.345150 | 5.688150 | 2.763562 |
| C | -0.704446 | 6.208227 | 4.617602 |
| C | -0.678222 | 4.115271 | 5.949707 |
| C | 1.051532 | 4.498609 | 4.170111 |
| C | 0.901340 | -3.611175 | 1.616840 |
| C | -0.480734 | -5.477263 | 2.143679 |
| P | -1.925791 | -0.425980 | -0.341326 |
| C | -6.315598 | 0.295592 | 0.031353 |
| C | -4.831295 | -1.757948 | 0.014079 |
| C | -7.789636 | 2.220722 | 0.291427 |
| H | -0.517820 | 6.694514 | 3.661905 |
| H | -0.041132 | 6.665143 | 5.348526 |
| H | -1.730591 | 6.401409 | 4.922371 |
| H | -0.134570 | 4.685254 | 6.700196 |
| H | -0.351245 | 3.081568 | 6.003231 |
| H | -1.738851 | 4.153572 | 6.190102 |
| H | 1.357678 | 5.258938 | 3.451641 |
| H | 1.224349 | 3.507755 | 3.753651 |
| H | 1.679862 | 4.617240 | 5.050674 |
| O | 1.160636 | -2.241103 | 1.693530 |
| C | 1.785595 | -4.388923 | 0.907393 |
| H | -1.350568 | -5.908356 | 2.618318 |
| C | 0.394287 | -6.327156 | 1.439590 |
| O | -2.994236 | -1.113148 | -1.340377 |
| N | -0.811625 | -1.416136 | 0.130233 |
| N | -1.526932 | 0.945822 | -1.049658 |
| C | -7.345526 | -0.347961 | -0.686598 |
| C | -5.625657 | -2.768601 | 0.626576 |
| C | -3.766839 | -2.129144 | -0.773445 |
| H | -7.949754 | 3.222360 | 0.662315 |
| C | -8.778986 | 1.559669 | -0.380413 |
| P | 0.731415 | -1.390242 | 0.388473 |
| C | 2.906024 | -3.741512 | 0.187701 |
| C | 1.540618 | -5.787733 | 0.795706 |
| C | 0.133080 | -7.710149 | 1.330674 |
| S | -1.773902 | 1.346064 | -2.559007 |
| H | -0.034291 | 2.495837 | -0.549067 |
| C | -8.546918 | 0.272990 | -0.890380 |
| H | -7.167253 | -1.336771 | -1.081048 |
| C | -6.694713 | -2.483939 | 1.502055 |
| C | -5.293312 | -4.128873 | 0.384144 |
| C | -3.405455 | -3.473965 | -1.004141 |
| H | -9.737129 | 2.029380 | -0.540803 |
| O | 1.321683 | -2.270633 | -0.824761 |
| N | 1.476076 | 0.015506 | 0.557893 |
| C | 2.629456 | -2.743786 | -0.724694 |
| C | 4.251835 | -4.161226 | 0.370463 |
| C | 2.353685 | -6.655199 | 0.036209 |
| H | -0.735853 | -8.110020 | 1.833446 |
| C | 0.950222 | -8.526037 | 0.600766 |
| O | -1.144193 | 2.641563 | -2.809142 |
| O | -1.506695 | 0.295889 | -3.524203 |
| H | -9.324490 | -0.224143 | -1.449790 |
| H | -6.943398 | -1.455709 | 1.713822 |
| C | -7.413608 | -3.490430 | 2.086784 |
| C | -6.063794 | -5.142099 | 0.994493 |
| C | -4.188233 | -4.447324 | -0.428938 |
| C | -2.224882 | -3.811560 | -1.810225 |
| S | 2.132207 | 0.543844 | 1.893286 |
| C | 3.605708 | -2.242676 | -1.625456 |
| C | 5.247138 | -3.657592 | -0.506857 |
| C | 4.638044 | -5.034190 | 1.409072 |
| C | 2.065095 | -7.989198 | -0.058714 |
| H | 3.213224 | -6.256028 | -0.478822 |
| H | 0.740528 | -9.582299 | 0.520057 |
| H | -8.226078 | -3.253458 | 2.757854 |
| C | -7.102765 | -4.832631 | 1.825785 |
| H | -5.807746 | -6.172724 | 0.795068 |
| H | -3.951282 | -5.488308 | -0.595629 |
| C | -1.936878 | -3.158002 | -3.003923 |
| C | -1.373033 | -4.836170 | -1.402916 |
| O | 1.363172 | 0.310079 | 3.102719 |
| O | 2.577001 | 1.928693 | 1.687180 |
| C | 4.885705 | -2.740264 | -1.511091 |
| C | 3.254103 | -1.281907 | -2.683024 |
| C | 6.578591 | -4.102223 | -0.356161 |
| C | 5.941692 | -5.425740 | 1.542876 |
| H | 3.889011 | -5.380611 | 2.105060 |
| H | 2.697278 | -8.637029 | -0.648035 |
| H | -7.684112 | -5.614458 | 2.291451 |
| C | -0.854898 | -3.541995 | -3.774957 |
| H | -2.564593 | -2.354372 | -3.354036 |
| C | -0.299645 | -5.215572 | -2.181903 |
| H | -1.546764 | -5.336477 | -0.461049 |
| H | 5.647091 | -2.431308 | -2.210980 |
| C | 4.204411 | -0.392500 | -3.180711 |
| C | 1.982590 | -1.245693 | -3.257838 |
| H | 7.328103 | -3.724934 | -1.035931 |
| C | 6.917088 | -4.972007 | 0.642017 |
| H | 6.228129 | -6.084578 | 2.348296 |
| C | -0.023413 | -4.589308 | -3.395794 |
| H | -0.681148 | -3.004026 | -4.692022 |
| H | 0.322995 | -6.025893 | -1.832635 |
| C | 3.897887 | 0.488102 | -4.202940 |
| H | 5.199703 | -0.374294 | -2.759851 |
| C | 1.670751 | -0.331919 | -4.242694 |
| H | 1.217731 | -1.937250 | -2.948748 |
| H | 7.938917 | -5.299311 | 0.756581 |
| C | 1.104507 | -5.106163 | -4.275884 |
| C | 2.620294 | 0.552436 | -4.746465 |
| H | 4.680729 | 1.135039 | -4.565217 |
| H | 0.654688 | -0.314124 | -4.602765 |
| C | -5.820941 | 1.251840 | -3.381412 |
| C | 0.719257 | -6.516243 | -4.750233 |
| C | 1.344603 | -4.227597 | -5.507090 |
| C | 2.414034 | -5.175721 | -3.481510 |
| C | 2.219746 | 1.533811 | -5.833358 |
| C | -6.277608 | 2.398313 | -2.742808 |
| C | -4.468121 | 0.907805 | -3.328885 |
| H | 1.495951 | -6.921605 | -5.395652 |
| H | -0.213434 | -6.484145 | -5.309598 |
| H | 0.587551 | -7.188378 | -3.906065 |
| H | 2.177421 | -4.630269 | -6.081040 |
| H | 1.595182 | -3.210201 | -5.216189 |
| H | 0.471391 | -4.210739 | -6.154715 |
| H | 2.329183 | -5.851154 | -2.635715 |
| H | 2.682054 | -4.190769 | -3.110012 |
| H | 3.219378 | -5.533014 | -4.120803 |
| C | 1.215252 | 2.528547 | -5.235414 |
| C | 3.411676 | 2.316836 | -6.392037 |
| C | 1.563392 | 0.772131 | -6.993669 |
| C | -5.388320 | 3.180567 | -2.010807 |
| C | -3.558121 | 1.699974 | -2.626936 |
| H | 0.863539 | 3.213419 | -6.004708 |
| H | 1.683178 | 3.108997 | -4.443166 |
| H | 0.357315 | 2.020105 | -4.804506 |
| H | 3.072012 | 2.973443 | -7.190631 |
| H | 4.161263 | 1.644397 | -6.803524 |
| H | 3.866609 | 2.935078 | -5.622215 |
| H | 0.635898 | 0.304776 | -6.678838 |
| H | 2.232620 | -0.000843 | -7.366852 |
| H | 1.337552 | 1.456133 | -7.809317 |
| C | -4.046350 | 2.823371 | -1.956259 |
| C | 4.670598 | -0.200616 | 1.054961 |
| C | 3.680543 | -0.397554 | 2.020893 |
| C | 5.869564 | -0.901587 | 1.077954 |
| C | 3.924871 | -1.332268 | 3.028765 |
| C | 6.112220 | -1.800892 | 2.112569 |
| C | 5.132336 | -2.032031 | 3.071182 |
| H | -0.442708 | 7.275139 | 1.284046 |
| H | -1.698318 | 5.408461 | 0.248883 |
| H | -0.015928 | 5.932416 | -2.275424 |
| N | 1.068264 | 5.927911 | 0.609425 |
| H | 0.883214 | 5.343774 | 1.431447 |
| S | 2.548186 | 6.788188 | 0.917349 |
| O | 2.466071 | 7.235177 | 2.293811 |
| O | 2.683469 | 7.723149 | -0.183038 |
| C | 3.813284 | 5.553354 | 0.792079 |
| C | 3.858906 | 4.513512 | 1.715785 |
| C | 4.788591 | 5.719932 | -0.191578 |
| C | 4.883180 | 3.577930 | 1.623426 |
| H | 3.102829 | 4.391140 | 2.491606 |
| C | 5.810558 | 4.784112 | -0.282516 |
| H | 4.729147 | 6.558795 | -0.886488 |
| C | 5.826966 | 3.724404 | 0.619185 |
| H | 4.920920 | 2.728904 | 2.302595 |
| H | 6.576846 | 4.854188 | -1.054597 |
| N | 6.866474 | 2.688499 | 0.478872 |
| O | 7.486790 | 2.661501 | -0.559529 |
| O | 7.025848 | 1.931930 | 1.410987 |
| F | 3.048644 | -1.599122 | 3.972310 |
| F | 5.358042 | -2.902803 | 4.040363 |
| F | 7.266017 | -2.432618 | 2.182982 |
| F | 4.499369 | 0.668463 | 0.067152 |
| F | 6.779651 | -0.701272 | 0.144365 |
| F | -7.545587 | 2.747608 | -2.834206 |
| F | -5.818654 | 4.266083 | -1.387033 |
| F | -3.243749 | 3.601552 | -1.242512 |
| F | -4.109342 | -0.180463 | -3.971765 |
| F | -6.669746 | 0.499440 | -4.060677 |
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