| Title: | Mannich_S_initial_TS268_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490041 |
| 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_TS268_0 | |||
| C | 1.722318 | 3.114497 | -0.259007 |
| H | 1.965064 | 5.075077 | 0.563775 |
| C | 2.415901 | 4.088004 | 0.424177 |
| C | 3.629352 | 1.579638 | 0.023059 |
| C | 2.359974 | 1.853746 | -0.456091 |
| C | 3.485974 | -0.882970 | 0.117967 |
| C | 4.212728 | 0.235526 | -0.244770 |
| C | 5.163957 | -2.376567 | -0.740234 |
| C | 3.943569 | -2.207949 | -0.132805 |
| H | 5.536735 | -3.387222 | -0.933520 |
| O | 2.260266 | -0.726068 | 0.700782 |
| O | 1.683152 | 0.882611 | -1.133453 |
| P | 0.988085 | -0.355755 | -0.286108 |
| O | 0.660185 | -1.437717 | -1.247332 |
| O | -0.065458 | 0.219958 | 0.638749 |
| H | -1.694295 | 0.851265 | 0.550450 |
| H | -2.965090 | 3.917566 | 5.375147 |
| C | -2.890923 | 3.382246 | 4.424364 |
| C | -2.686388 | 1.986842 | 2.003591 |
| C | -1.935529 | 2.385947 | 4.266801 |
| C | -3.743420 | 3.701353 | 3.366073 |
| C | -3.630119 | 3.008087 | 2.165888 |
| C | -1.810316 | 1.669772 | 3.067549 |
| H | -1.255478 | 2.115216 | 5.078108 |
| H | -4.489115 | 4.494047 | 3.466795 |
| H | -4.275310 | 3.284136 | 1.327975 |
| N | -2.615946 | 1.250956 | 0.794327 |
| C | -3.654315 | 1.031529 | -0.017866 |
| H | -4.518006 | 1.681723 | 0.122933 |
| C | -3.412042 | 0.622239 | -1.414606 |
| C | -2.942640 | -0.009629 | -4.102446 |
| C | -4.328789 | 1.005926 | -2.402673 |
| C | -2.278319 | -0.112766 | -1.784971 |
| C | -2.039071 | -0.420489 | -3.119636 |
| C | -4.090377 | 0.698118 | -3.740408 |
| H | -5.215030 | 1.585892 | -2.128283 |
| H | -1.560624 | -0.457434 | -1.041577 |
| H | -1.131093 | -0.976181 | -3.368868 |
| H | -4.797412 | 1.031858 | -4.504236 |
| H | -2.751891 | -0.238975 | -5.154975 |
| O | -0.914002 | 0.677436 | 3.038211 |
| H | -0.521756 | 0.483705 | 2.143817 |
| C | 3.058524 | -3.353007 | 0.197952 |
| C | -4.905085 | -0.529585 | 0.939225 |
| C | -4.645695 | -1.493189 | -0.038131 |
| O | -3.587062 | -2.222227 | -0.078606 |
| Si | -2.523634 | -3.474812 | 0.490891 |
| C | -1.566692 | -3.914735 | -1.042744 |
| C | -3.644601 | -4.849859 | 1.079186 |
| C | -1.457882 | -2.794755 | 1.851024 |
| O | -5.476770 | -1.592815 | -1.059527 |
| C | -5.131309 | -2.417104 | -2.163287 |
| H | -2.226060 | -3.913016 | -1.928700 |
| H | -1.138706 | -4.928558 | -0.953251 |
| H | -0.744627 | -3.191772 | -1.207494 |
| H | -4.299427 | -5.223636 | 0.272336 |
| H | -4.278647 | -4.528148 | 1.924360 |
| H | -3.020290 | -5.693429 | 1.428101 |
| H | -0.974273 | -1.850229 | 1.549038 |
| H | -2.012650 | -2.625597 | 2.788076 |
| H | -0.664656 | -3.532167 | 2.061007 |
| H | -4.168967 | -2.107578 | -2.599529 |
| H | -5.937580 | -2.278985 | -2.895460 |
| H | -5.081564 | -3.474953 | -1.856093 |
| C | 0.338700 | 3.364269 | -0.738782 |
| C | -0.567095 | 4.035973 | 0.095192 |
| C | -1.869505 | 4.288695 | -0.316778 |
| C | -2.264142 | 3.860865 | -1.578179 |
| C | -1.388277 | 3.208964 | -2.441644 |
| C | -0.091772 | 2.957331 | -2.013273 |
| H | -0.262165 | 4.333537 | 1.101623 |
| H | -2.577705 | 4.792039 | 0.341104 |
| N | -3.653944 | 4.051444 | -1.990294 |
| H | -1.735959 | 2.880131 | -3.422536 |
| H | 0.594435 | 2.425334 | -2.672909 |
| C | 2.633936 | -4.214356 | -0.820358 |
| C | 1.725004 | -5.232107 | -0.558147 |
| C | 1.240926 | -5.373577 | 0.738003 |
| C | 1.682399 | -4.564697 | 1.782590 |
| C | 2.590352 | -3.552537 | 1.503725 |
| H | 2.978768 | -4.046248 | -1.843299 |
| H | 1.357779 | -5.885328 | -1.350135 |
| N | 0.177127 | -6.349010 | 0.995139 |
| H | 1.297801 | -4.719884 | 2.791213 |
| H | 2.921123 | -2.887914 | 2.304631 |
| O | -3.901244 | 4.063737 | -3.174661 |
| O | -4.492298 | 4.162519 | -1.112521 |
| O | -0.389388 | -6.294370 | 2.069715 |
| O | -0.105587 | -7.130881 | 0.112545 |
| C | 3.700942 | 3.848873 | 0.973442 |
| C | 4.309227 | 2.572674 | 0.801161 |
| C | 4.377127 | 4.851405 | 1.722290 |
| C | 5.592743 | 4.594612 | 2.305870 |
| H | 3.902712 | 5.831067 | 1.835315 |
| H | 6.102097 | 5.370132 | 2.884568 |
| C | 5.556321 | 2.329683 | 1.442393 |
| C | 6.179642 | 3.313063 | 2.172399 |
| H | 6.017440 | 1.343581 | 1.358017 |
| H | 7.135496 | 3.101509 | 2.659926 |
| C | 5.458379 | 0.055968 | -0.933561 |
| C | 5.945740 | -1.265614 | -1.152457 |
| C | 6.215352 | 1.144376 | -1.451535 |
| C | 7.406820 | 0.932816 | -2.102971 |
| H | 5.836566 | 2.161643 | -1.335905 |
| H | 7.968209 | 1.785864 | -2.494434 |
| C | 7.188373 | -1.451896 | -1.818343 |
| C | 7.909719 | -0.378503 | -2.279018 |
| H | 7.555032 | -2.472172 | -1.967332 |
| H | 8.862076 | -0.533279 | -2.793675 |
| C | -6.259936 | 0.138853 | 0.930973 |
| H | -6.577214 | 0.415141 | -0.087662 |
| H | -7.041316 | -0.522424 | 1.351022 |
| H | -6.236325 | 1.052094 | 1.550003 |
| C | -4.223159 | -0.712894 | 2.271936 |
| H | -4.503395 | -1.675351 | 2.741370 |
| H | -3.125255 | -0.692441 | 2.185044 |
| H | -4.510284 | 0.091652 | 2.966485 |
| Charge: | 0 |
| Multiplicity: | 1 |