| Title: | Mannich_S_initial_TS143_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489996 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_S_initial_TS143_0 | |||
| C | 3.491842 | 2.581838 | 0.441939 |
| H | 4.767035 | 4.193555 | 1.033853 |
| C | 4.697336 | 3.126222 | 0.803085 |
| C | 4.539594 | 0.356368 | 0.212057 |
| C | 3.436529 | 1.188763 | 0.148616 |
| C | 3.317089 | -1.779434 | 0.457965 |
| C | 4.347089 | -1.079161 | -0.148567 |
| C | 3.698762 | -3.726517 | -0.900423 |
| C | 2.931868 | -3.092140 | 0.047229 |
| H | 3.433852 | -4.738786 | -1.221642 |
| O | 2.603071 | -1.189386 | 1.454181 |
| O | 2.214053 | 0.664551 | -0.154626 |
| P | 1.426775 | -0.084348 | 1.103664 |
| O | 0.261556 | -0.781097 | 0.412595 |
| O | 1.213696 | 0.783406 | 2.279267 |
| H | -1.043104 | 0.315515 | 0.133004 |
| H | -4.372041 | 1.181319 | 4.834039 |
| C | -3.890395 | 1.097538 | 3.855634 |
| C | -2.626498 | 0.876173 | 1.370386 |
| C | -3.021605 | 0.041430 | 3.604842 |
| C | -4.138159 | 2.049721 | 2.865395 |
| C | -3.495534 | 1.939382 | 1.635811 |
| C | -2.386567 | -0.099877 | 2.365017 |
| H | -2.821119 | -0.724988 | 4.357428 |
| H | -4.800497 | 2.897957 | 3.054710 |
| H | -3.658179 | 2.706161 | 0.873598 |
| N | -1.974016 | 0.766776 | 0.119555 |
| C | -2.508566 | 1.082211 | -1.064989 |
| H | -3.431267 | 1.668312 | -1.025306 |
| C | -1.612502 | 1.403057 | -2.199380 |
| C | 0.056676 | 2.153841 | -4.319353 |
| C | -2.044938 | 2.341085 | -3.146263 |
| C | -0.333113 | 0.843834 | -2.323596 |
| C | 0.492589 | 1.218958 | -3.379853 |
| C | -1.215402 | 2.716388 | -4.199581 |
| H | -3.028020 | 2.805936 | -3.036756 |
| H | 0.039003 | 0.123983 | -1.590024 |
| H | 1.492544 | 0.782901 | -3.452570 |
| H | -1.559906 | 3.459320 | -4.924211 |
| H | 0.711491 | 2.451063 | -5.143688 |
| O | -1.673580 | -1.212767 | 2.158236 |
| H | -0.960495 | -1.126047 | 1.468666 |
| C | 1.616990 | -3.621615 | 0.497721 |
| C | -3.477467 | -0.653129 | -1.909039 |
| C | -4.356645 | -0.782606 | -0.831953 |
| O | -5.447449 | -0.071407 | -0.707933 |
| Si | -7.126813 | -0.252590 | -1.056092 |
| C | -8.001162 | 0.013757 | 0.570246 |
| C | -7.342257 | -1.974091 | -1.753094 |
| C | -7.551275 | 1.084208 | -2.287282 |
| O | -4.013742 | -1.574654 | 0.149244 |
| C | -4.825923 | -1.707190 | 1.309771 |
| H | -7.804966 | -0.803571 | 1.284490 |
| H | -9.093820 | 0.079019 | 0.420527 |
| H | -7.664967 | 0.957169 | 1.035811 |
| H | -7.004059 | -2.750534 | -1.044309 |
| H | -6.772502 | -2.098685 | -2.690925 |
| H | -8.406036 | -2.169334 | -1.979365 |
| H | -7.231564 | 2.073791 | -1.915627 |
| H | -7.068796 | 0.910917 | -3.264179 |
| H | -8.643394 | 1.123780 | -2.451252 |
| H | -4.224946 | -2.276241 | 2.029467 |
| H | -5.734568 | -2.279596 | 1.060373 |
| H | -5.082862 | -0.717602 | 1.718133 |
| C | 2.195354 | 3.315471 | 0.405667 |
| C | 1.549621 | 3.644677 | 1.601953 |
| C | 0.237169 | 4.104277 | 1.593567 |
| C | -0.419517 | 4.223580 | 0.373264 |
| C | 0.213425 | 3.955448 | -0.838172 |
| C | 1.527535 | 3.508423 | -0.810679 |
| H | 2.048528 | 3.452725 | 2.553236 |
| H | -0.297007 | 4.311214 | 2.521222 |
| N | -1.838704 | 4.582084 | 0.371552 |
| H | -0.328404 | 4.062450 | -1.778761 |
| H | 2.024536 | 3.246986 | -1.747918 |
| C | 1.220681 | -3.618177 | 1.843098 |
| C | -0.098522 | -3.873918 | 2.194646 |
| C | -1.018381 | -4.153967 | 1.188528 |
| C | -0.639743 | -4.249702 | -0.145542 |
| C | 0.680683 | -3.981326 | -0.481695 |
| H | 1.938527 | -3.349275 | 2.619265 |
| H | -0.434419 | -3.808155 | 3.229261 |
| N | -2.436768 | -4.288609 | 1.532058 |
| H | -1.385412 | -4.480957 | -0.905935 |
| H | 0.975250 | -3.974896 | -1.534373 |
| O | -2.478676 | 4.361824 | -0.642710 |
| O | -2.312671 | 5.050857 | 1.381715 |
| O | -3.226623 | -4.462715 | 0.624880 |
| O | -2.752226 | -4.201769 | 2.699966 |
| C | 5.860641 | 2.315696 | 0.924628 |
| C | 5.783395 | 0.916562 | 0.655228 |
| C | 7.096566 | 2.873657 | 1.351995 |
| C | 8.204418 | 2.083102 | 1.536224 |
| H | 7.145761 | 3.949799 | 1.544940 |
| H | 9.147349 | 2.524483 | 1.870946 |
| C | 6.941001 | 0.121810 | 0.884430 |
| C | 8.118164 | 0.688673 | 1.310946 |
| H | 6.883648 | -0.957287 | 0.725414 |
| H | 8.992965 | 0.055628 | 1.484635 |
| C | 5.093240 | -1.722106 | -1.192818 |
| C | 4.796984 | -3.077670 | -1.523666 |
| C | 6.096735 | -1.054408 | -1.950622 |
| C | 6.803708 | -1.711146 | -2.929529 |
| H | 6.303749 | -0.001336 | -1.752448 |
| H | 7.569947 | -1.173798 | -3.495604 |
| C | 5.556038 | -3.734674 | -2.531157 |
| C | 6.544995 | -3.072757 | -3.215788 |
| H | 5.326219 | -4.779762 | -2.761017 |
| H | 7.119916 | -3.587177 | -3.990901 |
| C | -2.363331 | -1.670895 | -1.977252 |
| H | -1.689711 | -1.448280 | -2.819995 |
| H | -1.766240 | -1.682684 | -1.048993 |
| H | -2.765086 | -2.691498 | -2.116697 |
| C | -4.059230 | -0.152266 | -3.210677 |
| H | -3.255315 | 0.065753 | -3.931239 |
| H | -4.719900 | -0.910628 | -3.673712 |
| H | -4.647269 | 0.770974 | -3.076308 |
| Charge: | 0 |
| Multiplicity: | 1 |