| Title: | Mannich_S_initial_TS19_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489933 |
| 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_TS19_0 | |||
| C | 1.049344 | 3.560525 | 0.768107 |
| H | 1.284785 | 5.371133 | 1.875347 |
| C | 1.790248 | 4.510034 | 1.427461 |
| C | 3.093165 | 2.289946 | 0.273843 |
| C | 1.723742 | 2.454727 | 0.175588 |
| C | 3.318240 | -0.157275 | -0.057718 |
| C | 3.756218 | 1.119179 | -0.364873 |
| C | 5.188471 | -1.156746 | -1.190924 |
| C | 4.061318 | -1.322282 | -0.418972 |
| H | 5.772410 | -2.034983 | -1.482773 |
| O | 2.170597 | -0.310926 | 0.668639 |
| O | 0.983762 | 1.569768 | -0.553523 |
| P | 0.730388 | 0.014612 | -0.066077 |
| O | 0.514900 | -0.801819 | -1.294701 |
| O | -0.297817 | 0.015317 | 1.044108 |
| H | -2.083920 | 0.052140 | 0.608409 |
| H | -4.619401 | -2.128909 | 5.406259 |
| C | -4.296954 | -1.676620 | 4.464212 |
| C | -3.468562 | -0.558777 | 2.039962 |
| C | -3.105295 | -2.085531 | 3.876822 |
| C | -5.060335 | -0.670692 | 3.868790 |
| C | -4.636465 | -0.110629 | 2.668477 |
| C | -2.658480 | -1.529289 | 2.670955 |
| H | -2.476062 | -2.850894 | 4.337632 |
| H | -5.977500 | -0.311167 | 4.341975 |
| H | -5.215862 | 0.697102 | 2.212608 |
| N | -3.097505 | -0.055495 | 0.765862 |
| C | -3.964631 | 0.287054 | -0.190557 |
| H | -5.006424 | 0.351378 | 0.129318 |
| C | -3.575698 | 1.233404 | -1.252328 |
| C | -2.891469 | 3.113393 | -3.211323 |
| C | -4.557306 | 2.057159 | -1.819095 |
| C | -2.252098 | 1.354466 | -1.689377 |
| C | -1.909878 | 2.289713 | -2.658620 |
| C | -4.216253 | 2.994851 | -2.790160 |
| H | -5.591100 | 1.990393 | -1.469815 |
| H | -1.476110 | 0.692929 | -1.303580 |
| H | -0.865411 | 2.370373 | -2.970558 |
| H | -4.988941 | 3.645870 | -3.207038 |
| H | -2.622864 | 3.854974 | -3.969207 |
| O | -1.511535 | -1.985047 | 2.150535 |
| H | -0.980929 | -1.270906 | 1.695008 |
| C | 3.685972 | -2.672294 | 0.080432 |
| C | -4.673924 | -1.488439 | -1.287991 |
| C | -3.434326 | -1.707724 | -1.884999 |
| O | -2.468348 | -2.334425 | -1.276815 |
| Si | -1.930829 | -3.989069 | -1.393699 |
| C | -0.309790 | -3.966310 | -2.318191 |
| C | -3.273456 | -4.852745 | -2.377926 |
| C | -1.799470 | -4.621639 | 0.347418 |
| O | -3.186227 | -1.162470 | -3.058196 |
| C | -1.872331 | -1.190791 | -3.616480 |
| H | -0.465064 | -3.988718 | -3.410658 |
| H | 0.308617 | -4.841970 | -2.052995 |
| H | 0.251985 | -3.048415 | -2.071749 |
| H | -3.427103 | -4.376799 | -3.363440 |
| H | -4.238040 | -4.853469 | -1.841082 |
| H | -2.989684 | -5.905542 | -2.558873 |
| H | -1.263385 | -3.905730 | 0.993882 |
| H | -2.800710 | -4.764480 | 0.790522 |
| H | -1.275073 | -5.594428 | 0.371130 |
| H | -1.736587 | -2.132201 | -4.174238 |
| H | -1.094631 | -1.085843 | -2.842115 |
| H | -1.833480 | -0.343747 | -4.314452 |
| C | -0.435949 | 3.664420 | 0.720981 |
| C | -1.207855 | 2.866823 | 1.576333 |
| C | -2.592700 | 2.964186 | 1.574439 |
| C | -3.197932 | 3.864300 | 0.702815 |
| C | -2.458695 | 4.688959 | -0.138028 |
| C | -1.071538 | 4.582067 | -0.122326 |
| H | -0.716732 | 2.144700 | 2.230249 |
| H | -3.201678 | 2.343546 | 2.232975 |
| N | -4.660774 | 3.911454 | 0.634255 |
| H | -2.972135 | 5.382377 | -0.804467 |
| H | -0.471156 | 5.207944 | -0.787809 |
| C | 2.383804 | -3.171729 | -0.057385 |
| C | 2.056988 | -4.439326 | 0.405158 |
| C | 3.043002 | -5.216307 | 1.002871 |
| C | 4.345769 | -4.753947 | 1.154673 |
| C | 4.657662 | -3.479205 | 0.692125 |
| H | 1.623374 | -2.560474 | -0.545234 |
| H | 1.045318 | -4.832451 | 0.308570 |
| N | 2.696054 | -6.563273 | 1.482178 |
| H | 5.092266 | -5.386621 | 1.636261 |
| H | 5.672485 | -3.094487 | 0.825164 |
| O | -5.174254 | 4.814829 | 0.013699 |
| O | -5.281525 | 3.019637 | 1.183027 |
| O | 3.561181 | -7.202150 | 2.040119 |
| O | 1.565347 | -6.956269 | 1.285456 |
| C | 3.191236 | 4.367953 | 1.601844 |
| C | 3.849040 | 3.227157 | 1.059327 |
| C | 3.935325 | 5.320179 | 2.351071 |
| C | 5.275849 | 5.140317 | 2.585084 |
| H | 3.413721 | 6.195288 | 2.750634 |
| H | 5.839019 | 5.875394 | 3.166690 |
| C | 5.232278 | 3.054609 | 1.350176 |
| C | 5.923869 | 3.984128 | 2.089190 |
| H | 5.748874 | 2.163481 | 0.990313 |
| H | 6.984438 | 3.823621 | 2.302448 |
| C | 4.869593 | 1.272983 | -1.256344 |
| C | 5.592634 | 0.117506 | -1.665541 |
| C | 5.266322 | 2.536298 | -1.776562 |
| C | 6.336301 | 2.643638 | -2.632373 |
| H | 4.701895 | 3.428815 | -1.498084 |
| H | 6.618418 | 3.624046 | -3.026453 |
| C | 6.703053 | 0.260808 | -2.542154 |
| C | 7.072419 | 1.496173 | -3.014002 |
| H | 7.254129 | -0.635859 | -2.841921 |
| H | 7.925036 | 1.595766 | -3.691441 |
| C | -5.803292 | -0.955176 | -2.132116 |
| H | -6.539504 | -0.420422 | -1.504735 |
| H | -5.449725 | -0.271795 | -2.917793 |
| H | -6.344090 | -1.787234 | -2.621940 |
| C | -5.072837 | -2.372757 | -0.130907 |
| H | -5.549402 | -3.302658 | -0.497284 |
| H | -4.214066 | -2.650059 | 0.497788 |
| H | -5.811284 | -1.868339 | 0.515313 |
| Charge: | 0 |
| Multiplicity: | 1 |