| Title: | Mannich_S_initial_TS409_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490095 |
| 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_TS409_0 | |||
| C | 3.813441 | -1.880392 | -0.255159 |
| H | 5.422659 | -2.959902 | -1.161962 |
| C | 5.026417 | -1.974841 | -0.898232 |
| C | 4.091399 | 0.563486 | -0.126709 |
| C | 3.357456 | -0.580868 | 0.113154 |
| C | 2.300868 | 2.284866 | 0.043194 |
| C | 3.579137 | 1.866675 | 0.375429 |
| C | 2.643127 | 4.415483 | 1.128671 |
| C | 1.822464 | 3.576866 | 0.413644 |
| H | 2.285525 | 5.412472 | 1.404490 |
| O | 1.485713 | 1.514198 | -0.724542 |
| O | 2.131026 | -0.459401 | 0.705083 |
| P | 0.903059 | 0.027469 | -0.283965 |
| O | -0.322323 | 0.169501 | 0.568646 |
| O | 0.886866 | -0.802508 | -1.534392 |
| H | -1.762634 | -1.051936 | 0.476262 |
| H | -0.867760 | -6.474161 | -1.474831 |
| C | -1.166221 | -5.523545 | -1.025303 |
| C | -1.932689 | -3.095271 | 0.117237 |
| C | -0.982386 | -4.332958 | -1.724525 |
| C | -1.714677 | -5.502501 | 0.257629 |
| C | -2.076427 | -4.286807 | 0.832324 |
| C | -1.371818 | -3.109343 | -1.174301 |
| H | -0.564095 | -4.327011 | -2.734192 |
| H | -1.834128 | -6.430118 | 0.822859 |
| H | -2.473492 | -4.262483 | 1.851268 |
| N | -2.382355 | -1.860769 | 0.645910 |
| C | -3.560497 | -1.709731 | 1.268290 |
| H | -4.035690 | -2.646963 | 1.572978 |
| C | -3.767743 | -0.576157 | 2.201652 |
| C | -4.249773 | 1.544557 | 3.975694 |
| C | -4.799416 | -0.654711 | 3.147551 |
| C | -2.961680 | 0.571474 | 2.169335 |
| C | -3.203627 | 1.618843 | 3.055906 |
| C | -5.044737 | 0.399051 | 4.023823 |
| H | -5.411719 | -1.558550 | 3.207479 |
| H | -2.114753 | 0.640227 | 1.480637 |
| H | -2.555666 | 2.500080 | 3.035595 |
| H | -5.852846 | 0.319670 | 4.756147 |
| H | -4.433281 | 2.370556 | 4.668675 |
| O | -1.329961 | -1.970440 | -1.894355 |
| H | -0.418388 | -1.517274 | -1.832696 |
| C | 0.454871 | 4.022325 | 0.041354 |
| C | -5.140665 | -1.586793 | -0.175773 |
| C | -4.948811 | -0.211957 | -0.377227 |
| O | -3.940664 | 0.272023 | -1.024934 |
| Si | -3.440375 | 0.867550 | -2.590800 |
| C | -1.705971 | 1.472202 | -2.299752 |
| C | -4.650517 | 2.241406 | -2.989344 |
| C | -3.570587 | -0.511315 | -3.836308 |
| O | -5.748694 | 0.612515 | 0.263655 |
| C | -5.488941 | 2.006202 | 0.365521 |
| H | -1.589422 | 2.540580 | -2.552904 |
| H | -0.968336 | 0.890269 | -2.877386 |
| H | -1.445881 | 1.344074 | -1.236292 |
| H | -4.601444 | 3.067441 | -2.259295 |
| H | -5.691502 | 1.871601 | -3.021504 |
| H | -4.419492 | 2.659976 | -3.986314 |
| H | -2.838036 | -1.301983 | -3.599586 |
| H | -4.582515 | -0.949073 | -3.883446 |
| H | -3.331339 | -0.104459 | -4.836779 |
| H | -6.159407 | 2.548282 | -0.318262 |
| H | -4.446786 | 2.231990 | 0.116157 |
| H | -5.696745 | 2.291897 | 1.406495 |
| C | 3.028440 | -3.100799 | 0.057934 |
| C | 2.951870 | -4.140858 | -0.880650 |
| C | 2.312654 | -5.336203 | -0.577312 |
| C | 1.731361 | -5.482245 | 0.677143 |
| C | 1.755924 | -4.458940 | 1.618648 |
| C | 2.405416 | -3.271988 | 1.304161 |
| H | 3.390902 | -4.005051 | -1.872117 |
| H | 2.252699 | -6.150416 | -1.299898 |
| N | 1.067686 | -6.745623 | 1.014454 |
| H | 1.277691 | -4.605612 | 2.587315 |
| H | 2.437978 | -2.469220 | 2.041774 |
| C | -0.669143 | 3.365013 | 0.559010 |
| C | -1.947153 | 3.824898 | 0.273013 |
| C | -2.096983 | 4.938427 | -0.549130 |
| C | -1.001072 | 5.607392 | -1.084487 |
| C | 0.274361 | 5.142559 | -0.780218 |
| H | -0.535226 | 2.472962 | 1.175939 |
| H | -2.825106 | 3.329822 | 0.686639 |
| N | -3.446506 | 5.421600 | -0.864481 |
| H | -1.155892 | 6.474884 | -1.727023 |
| H | 1.149131 | 5.650964 | -1.194207 |
| O | 0.582143 | -6.851625 | 2.120744 |
| O | 1.036512 | -7.613162 | 0.166454 |
| O | -3.549818 | 6.435179 | -1.515534 |
| O | -4.389844 | 4.769843 | -0.454957 |
| C | 5.786333 | -0.827845 | -1.243409 |
| C | 5.311041 | 0.462765 | -0.876322 |
| C | 7.004594 | -0.945604 | -1.967415 |
| C | 7.710806 | 0.169886 | -2.344173 |
| H | 7.363735 | -1.945330 | -2.230434 |
| H | 8.643342 | 0.069119 | -2.906359 |
| C | 6.052504 | 1.599211 | -1.303782 |
| C | 7.218268 | 1.455949 | -2.017715 |
| H | 5.681772 | 2.598855 | -1.069148 |
| H | 7.767372 | 2.344788 | -2.341073 |
| C | 4.385451 | 2.697506 | 1.225855 |
| C | 3.921463 | 3.996705 | 1.576589 |
| C | 5.632822 | 2.267210 | 1.761024 |
| C | 6.385913 | 3.095034 | 2.558528 |
| H | 5.989347 | 1.258927 | 1.542582 |
| H | 7.337324 | 2.737323 | 2.962191 |
| C | 4.727840 | 4.836950 | 2.392343 |
| C | 5.938898 | 4.401567 | 2.869835 |
| H | 4.358009 | 5.836051 | 2.642814 |
| H | 6.550809 | 5.052369 | 3.500559 |
| C | -6.398857 | -2.027489 | 0.533382 |
| H | -6.250061 | -3.020763 | 0.994872 |
| H | -6.719609 | -1.317933 | 1.308972 |
| H | -7.232063 | -2.131685 | -0.186980 |
| C | -4.650393 | -2.538240 | -1.238729 |
| H | -5.403541 | -2.624941 | -2.045294 |
| H | -3.704954 | -2.207377 | -1.686402 |
| H | -4.501508 | -3.548535 | -0.823113 |
| Charge: | 0 |
| Multiplicity: | 1 |