| Title: | Mannich_R_initial_TS336_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490391 |
| 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_R_initial_TS336_0 | |||
| C | 0.754532 | -3.428704 | -1.362181 |
| H | 1.098150 | -5.448778 | -1.972692 |
| C | 1.553574 | -4.510100 | -1.642426 |
| C | 2.730586 | -2.127454 | -0.690539 |
| C | 1.373810 | -2.226941 | -0.920055 |
| C | 3.011639 | 0.345248 | -0.490359 |
| C | 3.262392 | -0.922718 | 0.005145 |
| C | 4.335217 | 1.366443 | 1.238054 |
| C | 3.588572 | 1.514175 | 0.092833 |
| H | 4.775067 | 2.250990 | 1.708585 |
| O | 2.221042 | 0.492777 | -1.595782 |
| O | 0.566930 | -1.176506 | -0.627978 |
| P | 0.595782 | 0.246334 | -1.479413 |
| O | 0.014242 | 1.184260 | -0.419018 |
| O | 0.011790 | 0.140334 | -2.831384 |
| H | -1.110413 | 0.094365 | 0.533176 |
| H | 1.644324 | -2.930548 | 4.681374 |
| C | 0.979193 | -2.443948 | 3.962660 |
| C | -0.701902 | -1.172531 | 2.127677 |
| C | 1.328095 | -1.205042 | 3.437681 |
| C | -0.196278 | -3.073071 | 3.549779 |
| C | -1.021855 | -2.437913 | 2.627626 |
| C | 0.510470 | -0.555054 | 2.507165 |
| H | 2.258218 | -0.708078 | 3.725272 |
| H | -0.464573 | -4.061412 | 3.931890 |
| H | -1.928260 | -2.937767 | 2.274734 |
| N | -1.567603 | -0.508074 | 1.228747 |
| C | -2.904981 | -0.552278 | 1.241626 |
| H | -3.339445 | -1.327588 | 1.878109 |
| C | -3.659992 | -0.269607 | 0.000098 |
| C | -5.122726 | 0.119267 | -2.361679 |
| C | -4.931733 | -0.840140 | -0.156019 |
| C | -3.129050 | 0.500028 | -1.045145 |
| C | -3.854941 | 0.683466 | -2.219347 |
| C | -5.662830 | -0.641611 | -1.323983 |
| H | -5.343752 | -1.476279 | 0.632062 |
| H | -2.136495 | 0.950514 | -0.971107 |
| H | -3.405236 | 1.254781 | -3.035883 |
| H | -6.639653 | -1.117382 | -1.438867 |
| H | -5.684909 | 0.253015 | -3.289971 |
| O | 0.912589 | 0.644039 | 2.055165 |
| H | 0.585921 | 0.860882 | 1.144762 |
| C | 3.447390 | 2.866520 | -0.514504 |
| C | -3.671950 | 0.851899 | 2.691767 |
| C | -2.970448 | 1.911505 | 2.108603 |
| O | -3.405672 | 2.600220 | 1.104729 |
| Si | -4.305125 | 3.883433 | 0.399800 |
| C | -3.227112 | 4.446860 | -1.011125 |
| C | -4.505944 | 5.165658 | 1.746375 |
| C | -5.941968 | 3.200987 | -0.175861 |
| O | -1.727656 | 2.105177 | 2.478095 |
| C | -0.935836 | 3.107644 | 1.843125 |
| H | -3.042380 | 3.613709 | -1.711320 |
| H | -2.248877 | 4.809960 | -0.651557 |
| H | -3.707415 | 5.266369 | -1.574961 |
| H | -5.047282 | 4.748451 | 2.614276 |
| H | -5.087691 | 6.028184 | 1.373909 |
| H | -3.531627 | 5.547395 | 2.098611 |
| H | -5.798758 | 2.265628 | -0.744880 |
| H | -6.437476 | 3.929969 | -0.843092 |
| H | -6.626386 | 2.997539 | 0.665279 |
| H | -1.363681 | 4.105073 | 2.039312 |
| H | -0.862649 | 2.911945 | 0.763595 |
| H | 0.055867 | 3.018764 | 2.301777 |
| C | -0.729380 | -3.498611 | -1.441873 |
| C | -1.443244 | -2.696451 | -2.343517 |
| C | -2.827714 | -2.792847 | -2.424797 |
| C | -3.492955 | -3.660604 | -1.564657 |
| C | -2.815645 | -4.443210 | -0.635266 |
| C | -1.426858 | -4.368783 | -0.593085 |
| H | -0.913589 | -1.974702 | -2.971962 |
| H | -3.395303 | -2.186021 | -3.131476 |
| N | -4.954403 | -3.743308 | -1.626891 |
| H | -3.374461 | -5.100792 | 0.032339 |
| H | -0.870710 | -4.978773 | 0.124015 |
| C | 4.602448 | 3.623149 | -0.764412 |
| C | 4.521107 | 4.914336 | -1.275497 |
| C | 3.264207 | 5.447890 | -1.537410 |
| C | 2.099661 | 4.721920 | -1.308383 |
| C | 2.195704 | 3.432528 | -0.798512 |
| H | 5.584631 | 3.185616 | -0.566062 |
| H | 5.413891 | 5.507396 | -1.476895 |
| N | 3.162664 | 6.816798 | -2.067924 |
| H | 1.131831 | 5.173239 | -1.530501 |
| H | 1.286511 | 2.856940 | -0.612541 |
| O | -5.496468 | -3.405837 | -2.656726 |
| O | -5.538559 | -4.133257 | -0.635396 |
| O | 4.194543 | 7.415349 | -2.281300 |
| O | 2.051922 | 7.265544 | -2.255294 |
| C | 2.969317 | -4.424296 | -1.553462 |
| C | 3.571265 | -3.220204 | -1.085873 |
| C | 3.797421 | -5.517765 | -1.927516 |
| C | 5.165757 | -5.421340 | -1.861852 |
| H | 3.322401 | -6.438632 | -2.279625 |
| H | 5.792960 | -6.267000 | -2.157327 |
| C | 4.991128 | -3.146446 | -1.045653 |
| H | 5.466543 | -2.218891 | -0.719095 |
| C | 5.765997 | -4.216503 | -1.424268 |
| H | 6.856107 | -4.134025 | -1.393551 |
| C | 3.976375 | -1.056827 | 1.243770 |
| C | 4.512093 | 0.106612 | 1.861955 |
| C | 4.123318 | -2.301646 | 1.917723 |
| C | 4.785141 | -2.383730 | 3.119095 |
| H | 3.679047 | -3.200190 | 1.487316 |
| H | 4.874881 | -3.351233 | 3.621172 |
| C | 5.195465 | -0.008071 | 3.103403 |
| C | 5.335086 | -1.226858 | 3.720726 |
| H | 5.602542 | 0.897583 | 3.563451 |
| H | 5.859198 | -1.304604 | 4.677409 |
| C | -3.127968 | 0.268426 | 3.977216 |
| H | -3.448981 | 0.875370 | 4.845125 |
| H | -3.518745 | -0.752125 | 4.133054 |
| H | -2.029799 | 0.218742 | 3.985322 |
| C | -5.173034 | 0.823200 | 2.554037 |
| H | -5.648290 | 1.483560 | 3.305032 |
| H | -5.514062 | 1.129856 | 1.555306 |
| H | -5.554817 | -0.195950 | 2.739057 |
| Charge: | 0 |
| Multiplicity: | 1 |