| Title: | Mannich_S_initial_TS134_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489989 |
| 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_TS134_0 | |||
| C | -3.055899 | -2.826004 | 0.218688 |
| H | -3.808103 | -4.554570 | 1.228811 |
| C | -4.014857 | -3.528385 | 0.909287 |
| C | -4.535713 | -0.852107 | 0.167271 |
| C | -3.366054 | -1.498481 | -0.200021 |
| C | -3.647345 | 1.440942 | 0.249953 |
| C | -4.673583 | 0.602075 | -0.143814 |
| C | -4.734646 | 3.396380 | -0.620296 |
| C | -3.647707 | 2.846390 | 0.011916 |
| H | -4.764995 | 4.472916 | -0.814905 |
| O | -2.533334 | 0.904499 | 0.829016 |
| O | -2.439425 | -0.836256 | -0.946041 |
| P | -1.439287 | 0.267932 | -0.231540 |
| O | -1.016194 | 1.228551 | -1.281949 |
| O | -0.432665 | -0.460411 | 0.633751 |
| H | 1.188297 | -0.847173 | 0.025763 |
| H | 4.355950 | -1.449638 | 4.916093 |
| C | 3.909616 | -1.358448 | 3.921688 |
| C | 2.755052 | -1.102198 | 1.385279 |
| C | 2.831292 | -0.500503 | 3.726113 |
| C | 4.398929 | -2.116376 | 2.858463 |
| C | 3.818102 | -1.984694 | 1.601468 |
| C | 2.229165 | -0.364253 | 2.470336 |
| H | 2.419971 | 0.093267 | 4.546225 |
| H | 5.224221 | -2.817688 | 3.003542 |
| H | 4.188670 | -2.587500 | 0.767513 |
| N | 2.215952 | -0.943248 | 0.084012 |
| C | 2.973226 | -0.792266 | -1.016259 |
| H | 4.010909 | -1.118826 | -0.905459 |
| C | 2.393195 | -1.106637 | -2.343082 |
| C | 1.354868 | -1.852081 | -4.835689 |
| C | 3.177346 | -1.827592 | -3.251460 |
| C | 1.089564 | -0.746584 | -2.702092 |
| C | 0.576039 | -1.115448 | -3.942534 |
| C | 2.659679 | -2.204924 | -4.487847 |
| H | 4.193275 | -2.122646 | -2.975188 |
| H | 0.460101 | -0.144930 | -2.042712 |
| H | -0.443710 | -0.817986 | -4.201673 |
| H | 3.277325 | -2.782534 | -5.181037 |
| H | 0.948002 | -2.147298 | -5.807237 |
| O | 1.230051 | 0.525531 | 2.343560 |
| H | 0.525466 | 0.220021 | 1.697709 |
| C | -2.409423 | 3.592825 | 0.362494 |
| C | 3.423299 | 1.283949 | -1.263832 |
| C | 4.545217 | 1.202951 | -0.420305 |
| O | 5.651669 | 0.691928 | -0.893950 |
| Si | 7.221107 | 0.612083 | -0.140848 |
| C | 7.171491 | -0.635070 | 1.242969 |
| C | 7.683434 | 2.332240 | 0.428610 |
| C | 8.282246 | 0.041580 | -1.567034 |
| O | 4.634677 | 1.472543 | 0.863549 |
| C | 3.882348 | 2.469017 | 1.566816 |
| H | 6.460215 | -0.334980 | 2.030169 |
| H | 8.174403 | -0.740217 | 1.696087 |
| H | 6.862503 | -1.627998 | 0.872411 |
| H | 7.096060 | 2.644999 | 1.307860 |
| H | 7.525879 | 3.072730 | -0.375551 |
| H | 8.752854 | 2.363442 | 0.705907 |
| H | 9.334301 | -0.072083 | -1.249521 |
| H | 7.938144 | -0.934908 | -1.950639 |
| H | 8.254205 | 0.764689 | -2.400721 |
| H | 3.809464 | 3.388757 | 0.968259 |
| H | 4.463637 | 2.668670 | 2.476550 |
| H | 2.888862 | 2.092102 | 1.843546 |
| C | -1.667617 | -3.339290 | 0.064320 |
| C | -0.990311 | -3.759074 | 1.218307 |
| C | 0.344621 | -4.138089 | 1.170195 |
| C | 1.005540 | -4.084485 | -0.052101 |
| C | 0.361316 | -3.691366 | -1.222232 |
| C | -0.978757 | -3.326126 | -1.157215 |
| H | -1.507275 | -3.736497 | 2.180835 |
| H | 0.886468 | -4.438791 | 2.067448 |
| N | 2.430090 | -4.420712 | -0.088569 |
| H | 0.911046 | -3.659359 | -2.164487 |
| H | -1.487232 | -2.996221 | -2.064792 |
| C | -1.666472 | 4.220432 | -0.644052 |
| C | -0.392363 | 4.712889 | -0.385436 |
| C | 0.128580 | 4.573279 | 0.897354 |
| C | -0.609375 | 4.010368 | 1.936002 |
| C | -1.880660 | 3.527647 | 1.659957 |
| H | -2.057969 | 4.245362 | -1.663468 |
| H | 0.216366 | 5.154050 | -1.175161 |
| N | 1.517517 | 4.961414 | 1.152621 |
| H | -0.168633 | 3.917006 | 2.928629 |
| H | -2.450119 | 3.036240 | 2.451349 |
| O | 3.069906 | -4.085571 | -1.067910 |
| O | 2.902570 | -4.996440 | 0.866956 |
| O | 1.936366 | 4.871650 | 2.288037 |
| O | 2.193357 | 5.323854 | 0.207787 |
| C | -5.253067 | -2.937199 | 1.271804 |
| C | -5.499710 | -1.569280 | 0.952007 |
| C | -6.218727 | -3.667668 | 2.017995 |
| C | -7.368166 | -3.065733 | 2.466051 |
| H | -6.020054 | -4.720395 | 2.241664 |
| H | -8.101915 | -3.635752 | 3.042718 |
| C | -6.681732 | -0.966038 | 1.467877 |
| C | -7.590081 | -1.693683 | 2.198897 |
| H | -6.865197 | 0.094068 | 1.284615 |
| H | -8.489770 | -1.204898 | 2.583433 |
| C | -5.776190 | 1.173937 | -0.860447 |
| C | -5.813562 | 2.585285 | -1.068559 |
| C | -6.819021 | 0.382942 | -1.417729 |
| C | -7.861919 | 0.962628 | -2.099883 |
| H | -6.780044 | -0.702644 | -1.304229 |
| H | -8.650114 | 0.332889 | -2.522169 |
| C | -6.913523 | 3.155695 | -1.766251 |
| C | -7.920028 | 2.366802 | -2.266844 |
| H | -6.937283 | 4.240538 | -1.908574 |
| H | -8.757662 | 2.817876 | -2.806129 |
| C | 2.143204 | 1.952528 | -0.819918 |
| H | 1.340199 | 1.759588 | -1.546892 |
| H | 1.774493 | 1.577913 | 0.145923 |
| H | 2.252534 | 3.048725 | -0.756193 |
| C | 3.751167 | 1.451795 | -2.737479 |
| H | 2.851615 | 1.279984 | -3.348036 |
| H | 4.095166 | 2.485298 | -2.931983 |
| H | 4.535745 | 0.760166 | -3.078463 |
| Charge: | 0 |
| Multiplicity: | 1 |