| Title: | Mannich_R_initial_TS74_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490277 |
| 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_TS74_0 | |||
| C | -0.314821 | 3.213828 | -0.309695 |
| H | -0.949501 | 4.639959 | 1.157594 |
| C | -0.118256 | 4.042522 | 0.775007 |
| C | 2.077490 | 2.601434 | -0.214971 |
| C | 0.827730 | 2.508296 | -0.803012 |
| C | 3.016555 | 0.392303 | -0.807774 |
| C | 3.195657 | 1.761982 | -0.730805 |
| C | 5.336598 | 0.022499 | -1.320730 |
| C | 4.094359 | -0.505905 | -1.062490 |
| H | 6.179880 | -0.648877 | -1.509927 |
| O | 1.785202 | -0.137511 | -0.560866 |
| O | 0.692873 | 1.698965 | -1.892400 |
| P | 0.570394 | 0.068182 | -1.687108 |
| O | 0.861158 | -0.605569 | -2.969189 |
| O | -0.670138 | -0.233904 | -0.868629 |
| H | -1.800333 | 0.125408 | 0.381513 |
| H | -7.406780 | -0.090716 | -1.257410 |
| C | -6.426010 | -0.082701 | -0.775505 |
| C | -3.889890 | -0.021060 | 0.415519 |
| C | -5.308293 | -0.499024 | -1.483217 |
| C | -6.286640 | 0.382726 | 0.533989 |
| C | -5.024223 | 0.420084 | 1.108855 |
| C | -4.025144 | -0.479054 | -0.912900 |
| H | -5.387339 | -0.843054 | -2.517076 |
| H | -7.153215 | 0.744997 | 1.091768 |
| H | -4.911023 | 0.829545 | 2.116215 |
| N | -2.609581 | 0.042864 | 1.018380 |
| C | -2.361544 | -0.100137 | 2.319202 |
| H | -3.233969 | -0.062358 | 2.974510 |
| C | -1.106596 | 0.400592 | 2.908675 |
| C | 1.226783 | 1.405940 | 4.090598 |
| C | -1.134855 | 0.917429 | 4.211832 |
| C | 0.105423 | 0.392520 | 2.205746 |
| C | 1.264269 | 0.878903 | 2.799656 |
| C | 0.022734 | 1.427799 | 4.794872 |
| H | -2.075500 | 0.932982 | 4.771016 |
| H | 0.156287 | 0.008883 | 1.186399 |
| H | 2.201480 | 0.852027 | 2.239121 |
| H | -0.016173 | 1.843725 | 5.805347 |
| H | 2.137499 | 1.807452 | 4.543326 |
| O | -3.026433 | -0.934494 | -1.673074 |
| H | -2.103532 | -0.699338 | -1.374023 |
| C | 3.872676 | -1.972849 | -0.945821 |
| C | -2.361365 | -2.274623 | 2.879452 |
| C | -1.441925 | -2.581689 | 1.881142 |
| O | -1.784372 | -2.686498 | 0.631576 |
| Si | -2.024638 | -3.981702 | -0.507895 |
| C | -1.121081 | -3.518142 | -2.065150 |
| C | -3.868461 | -4.146895 | -0.738129 |
| C | -1.319186 | -5.518957 | 0.304004 |
| O | -0.159494 | -2.635896 | 2.191112 |
| C | 0.825939 | -2.744931 | 1.169436 |
| H | -1.671699 | -2.755099 | -2.637949 |
| H | -1.000248 | -4.414560 | -2.700967 |
| H | -0.118615 | -3.109801 | -1.857060 |
| H | -4.075388 | -4.880660 | -1.538813 |
| H | -4.318027 | -3.185443 | -1.037181 |
| H | -4.366942 | -4.500593 | 0.180769 |
| H | -1.763324 | -6.414588 | -0.167581 |
| H | -1.560006 | -5.565147 | 1.381828 |
| H | -0.225795 | -5.607716 | 0.181395 |
| H | 0.560982 | -2.132151 | 0.298608 |
| H | 0.944362 | -3.799712 | 0.874202 |
| H | 1.762818 | -2.377169 | 1.608441 |
| C | -1.679010 | 3.056253 | -0.888802 |
| C | -2.798713 | 3.194491 | -0.049364 |
| C | -4.094061 | 3.107330 | -0.542338 |
| C | -4.276529 | 2.824105 | -1.889585 |
| C | -3.197118 | 2.653085 | -2.748388 |
| C | -1.906046 | 2.789536 | -2.250378 |
| H | -2.659687 | 3.349229 | 1.023012 |
| H | -4.961753 | 3.220297 | 0.107170 |
| N | -5.642630 | 2.687791 | -2.411731 |
| H | -3.374292 | 2.423131 | -3.799507 |
| H | -1.064112 | 2.681154 | -2.932502 |
| C | 2.921345 | -2.634379 | -1.737828 |
| C | 2.668703 | -3.987877 | -1.547458 |
| C | 3.383513 | -4.678720 | -0.572895 |
| C | 4.365053 | -4.062612 | 0.195039 |
| C | 4.599647 | -2.703811 | 0.004372 |
| H | 2.353288 | -2.076016 | -2.488790 |
| H | 1.916964 | -4.510068 | -2.140949 |
| N | 3.069921 | -6.092804 | -0.324699 |
| H | 4.912226 | -4.640396 | 0.941168 |
| H | 5.340535 | -2.192174 | 0.625077 |
| O | -6.556372 | 3.029710 | -1.691389 |
| O | -5.774535 | 2.240984 | -3.530263 |
| O | 2.043588 | -6.531381 | -0.804394 |
| O | 3.843520 | -6.732598 | 0.351700 |
| C | 1.125873 | 4.144249 | 1.442529 |
| C | 2.240002 | 3.401368 | 0.963928 |
| C | 1.259490 | 4.935342 | 2.616994 |
| C | 2.440130 | 4.965202 | 3.315613 |
| H | 0.394244 | 5.508313 | 2.963975 |
| H | 2.531272 | 5.569898 | 4.222107 |
| C | 3.444752 | 3.438355 | 1.721795 |
| H | 4.301160 | 2.844322 | 1.398784 |
| C | 3.539936 | 4.196189 | 2.864388 |
| H | 4.475447 | 4.203616 | 3.431109 |
| C | 4.467466 | 2.309655 | -1.101163 |
| C | 5.546526 | 1.425550 | -1.390257 |
| C | 4.690734 | 3.709796 | -1.214549 |
| C | 5.923463 | 4.201741 | -1.570798 |
| H | 3.862834 | 4.397003 | -1.025267 |
| H | 6.070856 | 5.281585 | -1.661074 |
| C | 6.813172 | 1.964961 | -1.745647 |
| C | 7.001942 | 3.322448 | -1.831244 |
| H | 7.635504 | 1.275724 | -1.960544 |
| H | 7.978661 | 3.726451 | -2.111438 |
| C | -1.913032 | -2.294744 | 4.317418 |
| H | -2.004127 | -3.313327 | 4.741301 |
| H | -0.869018 | -1.969014 | 4.433000 |
| H | -2.552120 | -1.633414 | 4.930140 |
| C | -3.817559 | -2.590429 | 2.630577 |
| H | -4.470075 | -1.966904 | 3.267270 |
| H | -4.112315 | -2.423879 | 1.584106 |
| H | -4.038175 | -3.645139 | 2.886974 |
| Charge: | 0 |
| Multiplicity: | 1 |