| Title: | Hydroamination_R_initial_TS13_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490541 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS13_0 | |||
| C | 0.452328 | 4.149660 | -1.113726 |
| C | 0.919368 | 3.070237 | -2.025857 |
| C | 2.137180 | 3.490481 | -2.843061 |
| C | 3.291297 | 3.819045 | -1.888669 |
| H | 0.055329 | 2.852503 | -2.681230 |
| H | 2.423335 | 2.673239 | -3.523104 |
| H | 3.913282 | 2.928282 | -1.709866 |
| C | 0.129428 | 5.477291 | -1.649853 |
| C | 0.295478 | 6.628179 | -0.859979 |
| C | -0.417346 | 5.601971 | -2.939751 |
| C | -0.044023 | 7.878001 | -1.363545 |
| H | 0.751533 | 6.548366 | 0.129586 |
| C | -0.786896 | 6.852559 | -3.422795 |
| H | -0.619163 | 4.712304 | -3.538085 |
| C | -0.590738 | 7.992186 | -2.642742 |
| H | 0.119671 | 8.769013 | -0.752093 |
| H | -1.235632 | 6.935169 | -4.416094 |
| H | -0.869204 | 8.975449 | -3.032516 |
| C | -0.092581 | 3.786223 | 0.202441 |
| H | -0.261811 | 4.645810 | 0.866122 |
| H | 0.469102 | 2.985888 | 0.701306 |
| H | -5.318675 | -0.235583 | 5.564746 |
| C | -4.630785 | -0.678310 | 4.846602 |
| C | -3.405834 | -1.245682 | 5.573954 |
| H | -5.161655 | -1.453640 | 4.302763 |
| H | -4.329475 | 0.091043 | 4.140986 |
| C | -2.441797 | -1.872278 | 4.577702 |
| C | -2.768831 | -0.112560 | 6.383642 |
| C | -3.854590 | -2.345700 | 6.548777 |
| C | -2.002254 | 1.678967 | 3.103001 |
| C | -1.092860 | -1.541441 | 4.521502 |
| C | -2.890466 | -2.868645 | 3.712902 |
| H | -1.934744 | -0.476298 | 6.978920 |
| H | -3.508732 | 0.303842 | 7.064998 |
| H | -2.424006 | 0.686131 | 5.731325 |
| H | -4.534979 | -1.935095 | 7.292129 |
| H | -2.993667 | -2.767185 | 7.063515 |
| H | -4.364277 | -3.148927 | 6.022960 |
| C | -3.069421 | 2.301818 | 2.458577 |
| C | -0.977703 | 2.415524 | 3.664570 |
| H | -1.968619 | 0.606244 | 3.192826 |
| C | -0.217757 | -2.198342 | 3.675384 |
| H | -0.689149 | -0.765535 | 5.150588 |
| C | -2.025940 | -3.530144 | 2.865809 |
| H | -3.932473 | -3.152298 | 3.702311 |
| C | -4.193570 | 1.530563 | 1.907965 |
| C | -3.063303 | 3.694601 | 2.402529 |
| C | -0.979577 | 3.806261 | 3.635835 |
| H | -0.170364 | 1.872037 | 4.124623 |
| C | -0.667360 | -3.221540 | 2.847666 |
| H | 0.823283 | -1.917556 | 3.682325 |
| H | -2.412644 | -4.291792 | 2.203961 |
| C | -3.997648 | 0.238888 | 1.361286 |
| C | -5.484624 | 2.008316 | 1.958981 |
| C | -2.049102 | 4.424651 | 2.991882 |
| H | -3.855500 | 4.217053 | 1.888070 |
| C | 0.077352 | 4.608741 | 4.377179 |
| C | 0.251584 | -4.001366 | 2.007704 |
| O | -2.702564 | -0.281475 | 1.306400 |
| C | -5.037847 | -0.545443 | 0.909701 |
| H | -5.682975 | 2.966884 | 2.414330 |
| C | -6.571180 | 1.281884 | 1.435957 |
| H | -2.111087 | 5.501342 | 2.946873 |
| C | 1.363079 | 3.796966 | 4.580652 |
| C | 0.454271 | 5.904180 | 3.649682 |
| C | -0.519986 | 4.963432 | 5.749721 |
| C | 1.270085 | -3.373739 | 1.258953 |
| C | 0.144738 | -5.369045 | 1.910374 |
| P | -2.046603 | -0.331903 | -0.165480 |
| C | -6.351612 | -0.005591 | 0.879024 |
| C | -4.747421 | -1.944025 | 0.520966 |
| C | -7.884193 | 1.802126 | 1.451837 |
| H | 1.224347 | 3.012177 | 5.319679 |
| H | 2.152291 | 4.454529 | 4.941907 |
| H | 1.681293 | 3.336736 | 3.646894 |
| H | 1.137747 | 6.480632 | 4.270492 |
| H | -0.410511 | 6.531420 | 3.453778 |
| H | 0.961565 | 5.691084 | 2.712647 |
| H | 0.209150 | 5.500395 | 6.352788 |
| H | -0.812960 | 4.060845 | 6.281684 |
| H | -1.401051 | 5.590322 | 5.631852 |
| O | 1.409664 | -1.984841 | 1.329683 |
| C | 2.127576 | -4.059611 | 0.431300 |
| H | -0.614176 | -5.884910 | 2.480923 |
| C | 0.994453 | -6.124990 | 1.079865 |
| O | -3.171969 | -1.091952 | -1.042926 |
| N | -0.771564 | -1.215716 | 0.031822 |
| N | -1.931242 | 1.129418 | -0.797785 |
| C | -7.437759 | -0.688228 | 0.291212 |
| C | -5.369599 | -3.040893 | 1.182180 |
| C | -3.774336 | -2.190308 | -0.421056 |
| H | -8.047207 | 2.774786 | 1.891716 |
| C | -8.922297 | 1.101581 | 0.905643 |
| P | 0.782723 | -1.156134 | 0.092094 |
| C | 3.086828 | -3.303476 | -0.405386 |
| C | 1.999653 | -5.472976 | 0.316001 |
| C | 0.845777 | -7.524117 | 0.965662 |
| S | -2.442289 | 1.580184 | -2.227228 |
| H | -1.083394 | 3.349994 | -0.064621 |
| C | -8.692888 | -0.145592 | 0.304007 |
| H | -7.261242 | -1.646253 | -0.174195 |
| C | -6.325901 | -2.881217 | 2.207507 |
| C | -4.972985 | -4.358369 | 0.828322 |
| C | -3.340899 | -3.491341 | -0.755076 |
| H | -9.921228 | 1.509626 | 0.915666 |
| O | 1.248525 | -2.005681 | -1.195074 |
| N | 1.524228 | 0.266344 | 0.157603 |
| C | 2.601138 | -2.342647 | -1.267234 |
| C | 4.481089 | -3.575900 | -0.382712 |
| C | 2.789340 | -6.249251 | -0.558251 |
| H | 0.084490 | -8.010172 | 1.558641 |
| C | 1.636584 | -8.249227 | 0.119998 |
| O | -2.077122 | 2.983920 | -2.433094 |
| O | -2.099023 | 0.663566 | -3.303392 |
| H | -9.515334 | -0.672717 | -0.154808 |
| H | -6.618997 | -1.886780 | 2.505314 |
| C | -6.880812 | -3.966480 | 2.828643 |
| C | -5.575111 | -5.456188 | 1.480388 |
| C | -3.963385 | -4.548888 | -0.133894 |
| C | -2.248644 | -3.717990 | -1.711367 |
| S | 2.292296 | 0.817732 | 1.415840 |
| C | 3.407354 | -1.731142 | -2.261163 |
| C | 5.311364 | -2.953724 | -1.351357 |
| C | 5.072681 | -4.414710 | 0.585156 |
| C | 2.610862 | -7.602299 | -0.653803 |
| H | 3.540850 | -5.764180 | -1.161378 |
| H | 1.513220 | -9.318665 | 0.035943 |
| H | -7.608467 | -3.824420 | 3.614059 |
| C | -6.510814 | -5.267251 | 2.457449 |
| H | -5.272399 | -6.453143 | 1.194022 |
| H | -3.667974 | -5.558558 | -0.380892 |
| C | -2.167942 | -3.039007 | -2.921955 |
| C | -1.279208 | -4.679651 | -1.433643 |
| O | 1.662095 | 0.583775 | 2.699966 |
| O | 2.655935 | 2.221615 | 1.150505 |
| C | 4.741055 | -2.076365 | -2.292890 |
| C | 2.828950 | -0.831217 | -3.271380 |
| C | 6.692858 | -3.246400 | -1.354485 |
| C | 6.418127 | -4.660063 | 0.566992 |
| H | 4.446464 | -4.854479 | 1.346646 |
| H | 3.221452 | -8.180228 | -1.331769 |
| H | -6.963786 | -6.112384 | 2.954054 |
| C | -1.181547 | -3.352833 | -3.840140 |
| H | -2.888946 | -2.275986 | -3.168187 |
| C | -0.298538 | -4.983479 | -2.354441 |
| H | -1.289303 | -5.192611 | -0.482687 |
| H | 5.381557 | -1.677335 | -3.064774 |
| C | 3.602603 | 0.155127 | -3.879641 |
| C | 1.509288 | -0.968427 | -3.705114 |
| H | 7.317250 | -2.780658 | -2.102524 |
| C | 7.232853 | -4.085804 | -0.420993 |
| H | 6.862486 | -5.295056 | 1.317879 |
| C | -0.239749 | -4.344719 | -3.591428 |
| H | -1.173573 | -2.809441 | -4.770610 |
| H | 0.421237 | -5.747660 | -2.100685 |
| C | 3.088446 | 0.947712 | -4.892118 |
| H | 4.620530 | 0.319596 | -3.558216 |
| C | 0.989862 | -0.144391 | -4.681134 |
| H | 0.872150 | -1.731679 | -3.293602 |
| H | 8.290830 | -4.297256 | -0.425025 |
| C | 0.782678 | -4.794576 | -4.624342 |
| C | 1.767619 | 0.821222 | -5.313389 |
| H | 3.745004 | 1.670306 | -5.352050 |
| H | -0.049248 | -0.267240 | -4.941119 |
| C | -6.472520 | 0.837024 | -2.659986 |
| C | 0.441263 | -6.239226 | -5.022260 |
| C | 0.770618 | -3.929784 | -5.888185 |
| C | 2.196539 | -4.750664 | -4.031921 |
| C | 1.149582 | 1.664257 | -6.415241 |
| C | -7.040762 | 1.886988 | -1.947938 |
| C | -5.084829 | 0.713409 | -2.741824 |
| H | 1.140320 | -6.597501 | -5.775297 |
| H | -0.564959 | -6.289055 | -5.433101 |
| H | 0.491831 | -6.902847 | -4.162910 |
| H | 1.529364 | -4.291481 | -6.579939 |
| H | 0.995730 | -2.892375 | -5.653041 |
| H | -0.191621 | -3.983787 | -6.391571 |
| H | 2.283178 | -5.399720 | -3.165777 |
| H | 2.449037 | -3.738339 | -3.728909 |
| H | 2.921701 | -5.077921 | -4.774879 |
| C | 0.615457 | 0.725358 | -7.507358 |
| C | -0.009584 | 2.487975 | -5.833780 |
| C | 2.153185 | 2.624870 | -7.060174 |
| C | -6.221728 | 2.788782 | -1.274930 |
| C | -4.249592 | 1.625543 | -2.093516 |
| H | 0.240240 | 1.304137 | -8.348720 |
| H | -0.195365 | 0.110044 | -7.130254 |
| H | 1.407698 | 0.070807 | -7.865486 |
| H | -0.571562 | 2.955368 | -6.640028 |
| H | 0.379642 | 3.272672 | -5.189127 |
| H | -0.689772 | 1.873010 | -5.249751 |
| H | 2.975818 | 2.079494 | -7.517135 |
| H | 2.552635 | 3.328001 | -6.332547 |
| H | 1.655611 | 3.197558 | -7.840016 |
| C | -4.839444 | 2.649051 | -1.346056 |
| C | 4.794361 | 0.216713 | 0.385367 |
| C | 3.891004 | -0.034003 | 1.420944 |
| C | 6.054709 | -0.365556 | 0.357701 |
| C | 4.277521 | -0.921513 | 2.427241 |
| C | 6.435165 | -1.232149 | 1.380128 |
| C | 5.538577 | -1.522318 | 2.401701 |
| H | 3.924311 | 4.617683 | -2.300771 |
| H | 1.898016 | 4.372688 | -3.458416 |
| H | 1.109562 | 2.146107 | -1.452056 |
| N | 2.720328 | 4.276333 | -0.615974 |
| H | 2.582971 | 3.472947 | 0.030162 |
| S | 3.564070 | 5.450158 | 0.255092 |
| O | 2.653142 | 5.923986 | 1.281591 |
| O | 4.180094 | 6.354224 | -0.695454 |
| C | 4.819280 | 4.463911 | 1.056822 |
| C | 5.921098 | 4.033745 | 0.316657 |
| C | 4.578082 | 4.012926 | 2.351493 |
| C | 6.779594 | 3.090343 | 0.870241 |
| H | 6.097350 | 4.421504 | -0.689389 |
| C | 5.438634 | 3.075557 | 2.912115 |
| H | 3.700935 | 4.363946 | 2.897057 |
| C | 6.509036 | 2.619660 | 2.152462 |
| H | 7.637480 | 2.703751 | 0.319596 |
| H | 5.268884 | 2.674143 | 3.911612 |
| N | 7.375030 | 1.565457 | 2.714717 |
| O | 7.067242 | 1.104599 | 3.791028 |
| O | 8.324833 | 1.210533 | 2.051917 |
| F | 3.491414 | -1.234216 | 3.431713 |
| F | 5.890401 | -2.353957 | 3.363406 |
| F | 7.634712 | -1.767527 | 1.381221 |
| F | 4.484438 | 1.033405 | -0.610821 |
| F | 6.899941 | -0.071814 | -0.616161 |
| F | -8.350732 | 2.030642 | -1.914700 |
| F | -6.757028 | 3.787960 | -0.593400 |
| F | -4.109472 | 3.525763 | -0.682871 |
| F | -4.619272 | -0.287247 | -3.455631 |
| F | -7.253216 | -0.028900 | -3.284815 |
| Charge: |