| Title: | Hydroamination_S_initial_TS215_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490642 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS215_0 | |||
| C | 0.855760 | 4.390382 | -1.021816 |
| C | -0.243971 | 5.206938 | -1.620230 |
| C | -1.008041 | 5.987936 | -0.556818 |
| C | 0.023092 | 6.785637 | 0.232353 |
| H | -0.888766 | 4.451400 | -2.114307 |
| H | -1.739350 | 6.667506 | -1.021927 |
| H | 0.427624 | 7.603767 | -0.382712 |
| C | 2.150038 | 4.281625 | -1.706143 |
| C | 2.957403 | 3.142803 | -1.517060 |
| C | 2.600682 | 5.294344 | -2.576387 |
| C | 4.161837 | 3.017392 | -2.201435 |
| H | 2.654937 | 2.344522 | -0.836173 |
| C | 3.801025 | 5.160249 | -3.261160 |
| H | 2.027263 | 6.213384 | -2.705481 |
| C | 4.578667 | 4.014551 | -3.081832 |
| H | 4.781713 | 2.135702 | -2.033270 |
| H | 4.132946 | 5.953805 | -3.935712 |
| H | 5.525665 | 3.905843 | -3.619349 |
| C | 0.430614 | 3.305902 | -0.105342 |
| H | -0.497518 | 3.542273 | 0.435115 |
| H | 0.174081 | 2.433159 | -0.740724 |
| H | -5.707736 | 0.275788 | 4.895536 |
| C | -4.987442 | -0.282431 | 4.299814 |
| C | -3.924815 | -0.910329 | 5.209327 |
| H | -5.525114 | -1.041789 | 3.740480 |
| H | -4.523809 | 0.400165 | 3.592970 |
| C | -2.917895 | -1.692507 | 4.379048 |
| C | -3.276770 | 0.211427 | 6.026190 |
| C | -4.599049 | -1.890290 | 6.182066 |
| C | -2.094838 | 1.929095 | 2.784727 |
| C | -1.546502 | -1.485662 | 4.464218 |
| C | -3.358135 | -2.708394 | 3.532664 |
| H | -2.558051 | -0.186699 | 6.738311 |
| H | -4.045684 | 0.739936 | 6.587309 |
| H | -2.780185 | 0.928740 | 5.377407 |
| H | -5.316935 | -1.364891 | 6.808902 |
| H | -3.854237 | -2.355366 | 6.824452 |
| H | -5.123350 | -2.675621 | 5.643877 |
| C | -3.061809 | 2.576111 | 2.013063 |
| C | -1.172951 | 2.647565 | 3.517870 |
| H | -2.068498 | 0.855040 | 2.848488 |
| C | -0.647586 | -2.276338 | 3.771708 |
| H | -1.143069 | -0.702935 | 5.084918 |
| C | -2.469816 | -3.499204 | 2.833672 |
| H | -4.414574 | -2.902254 | 3.417645 |
| C | -4.149563 | 1.845774 | 1.342014 |
| C | -3.015742 | 3.969564 | 1.969460 |
| C | -1.190615 | 4.040538 | 3.556171 |
| H | -0.441782 | 2.092001 | 4.084106 |
| C | -1.094912 | -3.308979 | 2.954498 |
| H | 0.407181 | -2.086743 | 3.888384 |
| H | -2.850211 | -4.268743 | 2.177333 |
| C | -4.003933 | 0.504080 | 0.905058 |
| C | -5.393290 | 2.423881 | 1.204340 |
| C | -2.109711 | 4.684070 | 2.734871 |
| H | -3.707374 | 4.513010 | 1.342386 |
| C | -0.284206 | 4.768004 | 4.536109 |
| C | -0.163969 | -4.199307 | 2.247493 |
| O | -2.771476 | -0.127496 | 1.058221 |
| C | -5.057429 | -0.226411 | 0.393867 |
| H | -5.569810 | 3.418212 | 1.585783 |
| C | -6.466995 | 1.758166 | 0.584907 |
| H | -2.152584 | 5.761996 | 2.698653 |
| C | 1.194142 | 4.503910 | 4.204056 |
| C | -0.512568 | 6.282447 | 4.553421 |
| C | -0.600484 | 4.226963 | 5.940702 |
| C | 0.962728 | -3.676839 | 1.576738 |
| C | -0.366481 | -5.557421 | 2.182291 |
| P | -1.941472 | -0.435257 | -0.293138 |
| C | -6.299201 | 0.418513 | 0.148483 |
| C | -4.873858 | -1.676765 | 0.161317 |
| C | -7.715207 | 2.388823 | 0.390497 |
| H | 1.800604 | 4.619041 | 5.100080 |
| H | 1.546491 | 5.237848 | 3.480389 |
| H | 1.344052 | 3.498832 | 3.814055 |
| H | 0.143240 | 6.734621 | 5.293917 |
| H | -1.540062 | 6.520618 | 4.819429 |
| H | -0.275023 | 6.735775 | 3.592891 |
| H | -0.320104 | 3.181936 | 6.029257 |
| H | -1.664699 | 4.315882 | 6.149956 |
| H | -0.053675 | 4.792935 | 6.691869 |
| O | 1.202211 | -2.303419 | 1.630936 |
| C | 1.831726 | -4.449108 | 0.841945 |
| H | -1.211361 | -5.995918 | 2.693932 |
| C | 0.497067 | -6.402529 | 1.458090 |
| O | -3.048798 | -1.123348 | -1.249297 |
| N | -0.840307 | -1.437313 | 0.185161 |
| N | -1.524817 | 0.907690 | -1.045382 |
| C | -7.359584 | -0.213035 | -0.534835 |
| C | -5.681210 | -2.645786 | 0.822466 |
| C | -3.835797 | -2.099942 | -0.635251 |
| H | -7.841511 | 3.402601 | 0.741082 |
| C | -8.734783 | 1.739801 | -0.247241 |
| P | 0.716401 | -1.455654 | 0.344730 |
| C | 2.896092 | -3.781774 | 0.057430 |
| C | 1.610039 | -5.853818 | 0.764708 |
| C | 0.256048 | -7.791072 | 1.378012 |
| S | -1.817476 | 1.290262 | -2.549016 |
| H | 1.215411 | 2.969741 | 0.588547 |
| C | -8.547220 | 0.436120 | -0.731559 |
| H | -7.215478 | -1.215343 | -0.908568 |
| C | -6.728739 | -2.305505 | 1.704258 |
| C | -5.384681 | -4.021278 | 0.623427 |
| C | -3.516179 | -3.460582 | -0.830340 |
| H | -9.682801 | 2.231924 | -0.400452 |
| O | 1.212595 | -2.367345 | -0.888609 |
| N | 1.516453 | -0.073304 | 0.452765 |
| C | 2.537186 | -2.805849 | -0.848521 |
| C | 4.267139 | -4.139930 | 0.175014 |
| C | 2.414532 | -6.719945 | -0.005518 |
| H | -0.587825 | -8.197971 | 1.916496 |
| C | 1.061541 | -8.604351 | 0.632191 |
| O | -1.130829 | 2.545654 | -2.855409 |
| O | -1.653082 | 0.211225 | -3.504188 |
| H | -9.348351 | -0.052039 | -1.264975 |
| H | -6.954770 | -1.265356 | 1.879480 |
| C | -7.456869 | -3.273804 | 2.340122 |
| C | -6.163368 | -4.994048 | 1.286665 |
| C | -4.306919 | -4.394081 | -0.202814 |
| C | -2.372377 | -3.859408 | -1.661248 |
| S | 2.214078 | 0.464760 | 1.762348 |
| C | 3.450425 | -2.257730 | -1.783061 |
| C | 5.202369 | -3.581078 | -0.736165 |
| C | 4.737328 | -5.000432 | 1.189418 |
| C | 2.145926 | -8.059996 | -0.070495 |
| H | 3.252826 | -6.315255 | -0.550482 |
| H | 0.866671 | -9.664908 | 0.573636 |
| H | -8.251884 | -2.994041 | 3.015551 |
| C | -7.178286 | -4.631246 | 2.126140 |
| H | -5.933402 | -6.036715 | 1.121063 |
| H | -4.099128 | -5.445651 | -0.339845 |
| C | -2.122473 | -3.271319 | -2.896586 |
| C | -1.527669 | -4.883903 | -1.239625 |
| O | 1.480721 | 0.249095 | 2.997262 |
| O | 2.661526 | 1.845394 | 1.530491 |
| C | 4.760274 | -2.673440 | -1.718366 |
| C | 2.975675 | -1.320868 | -2.811497 |
| C | 6.558486 | -3.961886 | -0.640659 |
| C | 6.061931 | -5.332552 | 1.266448 |
| H | 4.034492 | -5.387437 | 1.911739 |
| H | 2.770714 | -8.706662 | -0.668817 |
| H | -7.765802 | -5.382225 | 2.633017 |
| C | -1.090577 | -3.726676 | -3.697203 |
| H | -2.743563 | -2.465223 | -3.253760 |
| C | -0.498952 | -5.328430 | -2.043833 |
| H | -1.670965 | -5.332285 | -0.267046 |
| H | 5.476058 | -2.306360 | -2.438873 |
| C | 3.768203 | -0.261161 | -3.245161 |
| C | 1.725187 | -1.478396 | -3.404175 |
| H | 7.261678 | -3.543780 | -1.345689 |
| C | 6.977668 | -4.825194 | 0.332372 |
| H | 6.411027 | -5.984691 | 2.052346 |
| C | -0.268212 | -4.775599 | -3.302111 |
| H | -0.949075 | -3.244921 | -4.650501 |
| H | 0.122770 | -6.133219 | -1.680200 |
| C | 3.306838 | 0.618753 | -4.204307 |
| H | 4.749137 | -0.117340 | -2.815642 |
| C | 1.268112 | -0.591030 | -4.358703 |
| H | 1.091752 | -2.304552 | -3.126450 |
| H | 8.017471 | -5.105073 | 0.401997 |
| C | 0.807889 | -5.366618 | -4.200687 |
| C | 2.041143 | 0.486324 | -4.771724 |
| H | 3.950951 | 1.430196 | -4.509322 |
| H | 0.279058 | -0.745884 | -4.751552 |
| C | -5.890977 | 1.384308 | -3.224478 |
| C | 0.404196 | -6.812110 | -4.531622 |
| C | 0.971015 | -4.598489 | -5.515463 |
| C | 2.160953 | -5.369182 | -3.478827 |
| C | 1.547920 | 1.502809 | -5.787107 |
| C | -6.265015 | 2.573350 | -2.610481 |
| C | -4.557332 | 0.968779 | -3.202677 |
| H | 1.140613 | -7.266525 | -5.191414 |
| H | -0.562984 | -6.828534 | -5.029805 |
| H | 0.333676 | -7.414433 | -3.629608 |
| H | 1.759127 | -5.060582 | -6.107476 |
| H | 1.250519 | -3.563951 | -5.331674 |
| H | 0.055063 | -4.624296 | -6.101013 |
| H | 2.117797 | -5.953404 | -2.564811 |
| H | 2.459061 | -4.355606 | -3.224202 |
| H | 2.925821 | -5.800180 | -4.122427 |
| C | 2.555839 | 1.614395 | -6.940826 |
| C | 0.183902 | 1.125736 | -6.370384 |
| C | 1.405797 | 2.859196 | -5.082507 |
| C | -5.312231 | 3.327071 | -1.930300 |
| C | -3.583260 | 1.733205 | -2.557238 |
| H | 2.182332 | 2.301482 | -7.697345 |
| H | 2.707128 | 0.641766 | -7.404167 |
| H | 3.518310 | 1.982644 | -6.596255 |
| H | 0.236326 | 0.177580 | -6.901263 |
| H | -0.133112 | 1.891809 | -7.075989 |
| H | -0.562956 | 1.056082 | -5.583508 |
| H | 2.350685 | 3.176463 | -4.649540 |
| H | 0.664426 | 2.787667 | -4.289398 |
| H | 1.081709 | 3.616284 | -5.794506 |
| C | -3.990052 | 2.900199 | -1.907843 |
| C | 4.754869 | -0.247383 | 0.898635 |
| C | 3.767808 | -0.470999 | 1.861999 |
| C | 5.969319 | -0.921179 | 0.920515 |
| C | 4.030714 | -1.408438 | 2.862985 |
| C | 6.229551 | -1.823448 | 1.947824 |
| C | 5.252038 | -2.084015 | 2.901320 |
| H | -0.394446 | 7.223013 | 1.154342 |
| H | -1.575919 | 5.315079 | 0.104032 |
| H | 0.123104 | 5.888260 | -2.399970 |
| N | 1.148779 | 5.882195 | 0.541827 |
| H | 0.932534 | 5.288929 | 1.349307 |
| S | 2.607671 | 6.748296 | 0.915150 |
| O | 2.485421 | 7.157884 | 2.300186 |
| O | 2.764808 | 7.714676 | -0.155101 |
| C | 3.892174 | 5.531652 | 0.792051 |
| C | 3.899808 | 4.439835 | 1.654635 |
| C | 4.919674 | 5.764493 | -0.122887 |
| C | 4.941694 | 3.523026 | 1.570001 |
| H | 3.100797 | 4.257890 | 2.373595 |
| C | 5.959811 | 4.847755 | -0.206062 |
| H | 4.886344 | 6.639121 | -0.774372 |
| C | 5.940250 | 3.738113 | 0.633584 |
| H | 4.948190 | 2.635266 | 2.198668 |
| H | 6.767313 | 4.969889 | -0.928205 |
| N | 6.996786 | 2.719383 | 0.491003 |
| O | 7.677737 | 2.762737 | -0.508392 |
| O | 7.106825 | 1.904326 | 1.379754 |
| F | 3.161577 | -1.697120 | 3.806615 |
| F | 5.494452 | -2.956852 | 3.864641 |
| F | 7.397052 | -2.429682 | 2.016641 |
| F | 4.570881 | 0.625502 | -0.083415 |
| F | 6.877402 | -0.690224 | -0.008446 |
| F | -7.514453 | 2.988910 | -2.675263 |
| F | -5.664082 | 4.450612 | -1.324734 |
| F | -3.123380 | 3.655337 | -1.246027 |
| F | -4.280128 | -0.157048 | -3.820385 |
| F | -6.799882 | 0.659010 | -3.853252 |
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