| Title: | Mannich_R_initial_TS43_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490264 |
| 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_TS43_0 | |||
| C | 2.423154 | -2.882198 | 0.412491 |
| H | 2.984485 | -4.811486 | -0.323330 |
| C | 3.256218 | -3.753884 | -0.250597 |
| C | 4.008514 | -1.043111 | -0.043611 |
| C | 2.832475 | -1.516658 | 0.515107 |
| C | 3.409052 | 1.351226 | -0.224578 |
| C | 4.347483 | 0.399736 | 0.130886 |
| C | 4.824162 | 3.171916 | 0.456960 |
| C | 3.625354 | 2.749901 | -0.061098 |
| H | 5.014218 | 4.242011 | 0.585601 |
| O | 2.199641 | 0.956507 | -0.715661 |
| O | 2.030391 | -0.652554 | 1.188911 |
| P | 1.073675 | 0.422096 | 0.368265 |
| O | 0.712510 | 1.477741 | 1.371526 |
| O | 0.030059 | -0.287612 | -0.440553 |
| H | -1.561102 | -0.930694 | 0.223948 |
| H | -4.774736 | 0.676977 | 4.802778 |
| C | -4.333404 | 0.283492 | 3.883284 |
| C | -3.194472 | -0.704929 | 1.512390 |
| C | -2.965246 | 0.411786 | 3.655640 |
| C | -5.121821 | -0.390013 | 2.952901 |
| C | -4.555627 | -0.881166 | 1.779107 |
| C | -2.379384 | -0.098100 | 2.495164 |
| H | -2.308920 | 0.880620 | 4.393408 |
| H | -6.187597 | -0.546119 | 3.140299 |
| H | -5.198207 | -1.409000 | 1.072591 |
| N | -2.577770 | -1.136139 | 0.315285 |
| C | -3.233659 | -1.692599 | -0.708261 |
| H | -4.258625 | -1.995860 | -0.491743 |
| C | -2.574663 | -2.553442 | -1.708635 |
| C | -1.472495 | -4.309148 | -3.592085 |
| C | -3.318998 | -3.640115 | -2.192722 |
| C | -1.266030 | -2.357824 | -2.170604 |
| C | -0.728741 | -3.229268 | -3.115045 |
| C | -2.769931 | -4.518212 | -3.121980 |
| H | -4.331440 | -3.812842 | -1.817950 |
| H | -0.652559 | -1.545456 | -1.771184 |
| H | 0.294002 | -3.067413 | -3.467342 |
| H | -3.357362 | -5.367801 | -3.480629 |
| H | -1.039459 | -4.993183 | -4.327876 |
| O | -1.049060 | -0.137344 | 2.333421 |
| H | -0.532554 | 0.706936 | 2.174666 |
| C | 2.509047 | 3.676320 | -0.386373 |
| C | -3.891783 | -0.108090 | -2.166633 |
| C | -4.744669 | 0.502728 | -1.249519 |
| O | -4.408202 | 1.420093 | -0.409546 |
| Si | -3.708345 | 2.976705 | -0.079895 |
| C | -1.879334 | 2.760101 | 0.119916 |
| C | -4.532971 | 3.423722 | 1.530664 |
| C | -4.211076 | 4.083302 | -1.497188 |
| O | -5.999642 | 0.070393 | -1.167026 |
| C | -6.892441 | 0.723576 | -0.280014 |
| H | -1.645196 | 1.793627 | 0.588330 |
| H | -1.466477 | 3.541337 | 0.780052 |
| H | -1.322963 | 2.794083 | -0.830427 |
| H | -4.156050 | 4.396389 | 1.894652 |
| H | -4.311078 | 2.658097 | 2.295962 |
| H | -5.629250 | 3.499580 | 1.424398 |
| H | -3.817176 | 5.102485 | -1.329199 |
| H | -5.309192 | 4.151188 | -1.593633 |
| H | -3.796870 | 3.731497 | -2.457952 |
| H | -7.046608 | 1.771666 | -0.587335 |
| H | -6.514831 | 0.698335 | 0.754466 |
| H | -7.839432 | 0.172496 | -0.356243 |
| C | 1.092559 | -3.308385 | 0.923571 |
| C | 0.278006 | -4.119583 | 0.118953 |
| C | -1.032745 | -4.406623 | 0.478324 |
| C | -1.519007 | -3.893165 | 1.675781 |
| C | -0.712006 | -3.162944 | 2.541350 |
| C | 0.589915 | -2.869223 | 2.157626 |
| H | 0.649019 | -4.472053 | -0.846068 |
| H | -1.686436 | -4.977972 | -0.181804 |
| N | -2.939295 | -4.051548 | 1.999350 |
| H | -1.123102 | -2.782041 | 3.476341 |
| H | 1.202892 | -2.244011 | 2.806007 |
| C | 1.925075 | 4.445330 | 0.626698 |
| C | 0.785565 | 5.201571 | 0.377692 |
| C | 0.244752 | 5.189380 | -0.903234 |
| C | 0.833903 | 4.479482 | -1.946263 |
| C | 1.964013 | 3.719251 | -1.677124 |
| H | 2.330472 | 4.393413 | 1.639704 |
| H | 0.288767 | 5.759985 | 1.171820 |
| N | -1.040704 | 5.851715 | -1.142103 |
| H | 0.382441 | 4.499027 | -2.938751 |
| H | 2.411300 | 3.117162 | -2.471027 |
| O | -3.696579 | -4.332876 | 1.087255 |
| O | -3.286843 | -3.870202 | 3.143939 |
| O | -1.670729 | 6.231537 | -0.173643 |
| O | -1.425527 | 5.951753 | -2.287662 |
| C | 4.454335 | -3.318608 | -0.874060 |
| C | 4.823505 | -1.943737 | -0.804844 |
| C | 5.272809 | -4.226074 | -1.602010 |
| C | 6.393833 | -3.790557 | -2.264226 |
| H | 4.984598 | -5.281455 | -1.633711 |
| H | 7.013349 | -4.496358 | -2.824554 |
| C | 5.974604 | -1.520042 | -1.526797 |
| H | 6.247858 | -0.462876 | -1.521720 |
| C | 6.737672 | -2.417557 | -2.234589 |
| H | 7.615824 | -2.066579 | -2.784031 |
| C | 5.574719 | 0.843383 | 0.729767 |
| C | 5.819308 | 2.242373 | 0.862134 |
| C | 6.548293 | -0.057964 | 1.245071 |
| C | 7.713707 | 0.401981 | 1.810053 |
| H | 6.358636 | -1.131913 | 1.197920 |
| H | 8.443622 | -0.312203 | 2.201591 |
| C | 7.040558 | 2.687164 | 1.438900 |
| C | 7.973417 | 1.790310 | 1.897685 |
| H | 7.218641 | 3.763807 | 1.521575 |
| H | 8.906975 | 2.144227 | 2.343878 |
| C | -4.541765 | -0.880510 | -3.292100 |
| H | -3.788360 | -1.462917 | -3.844994 |
| H | -5.315722 | -1.576385 | -2.930745 |
| H | -5.026121 | -0.191578 | -4.010483 |
| C | -2.579685 | 0.578420 | -2.462188 |
| H | -2.729891 | 1.601886 | -2.855443 |
| H | -1.919305 | 0.643183 | -1.581259 |
| H | -2.028429 | 0.016565 | -3.231994 |
| Charge: | 0 |
| Multiplicity: | 1 |