| Title: | Mannich_R_second_TS103 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490499 |
| 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_second_TS103 | |||
| C | 3.688001 | -2.523031 | -0.005899 |
| H | 5.138171 | -3.919742 | -0.728450 |
| C | 4.888343 | -2.864879 | -0.577868 |
| C | 4.256065 | -0.132801 | -0.199450 |
| C | 3.394183 | -1.142231 | 0.185626 |
| C | 2.597380 | 1.676474 | -0.482134 |
| C | 3.827748 | 1.278992 | 0.015252 |
| C | 2.869895 | 3.905722 | 0.371638 |
| C | 2.084771 | 2.995919 | -0.298499 |
| H | 2.512755 | 4.931620 | 0.504244 |
| O | 1.834401 | 0.775902 | -1.159844 |
| O | 2.183870 | -0.821241 | 0.726471 |
| P | 0.986370 | -0.372671 | -0.325468 |
| O | -0.086672 | 0.247928 | 0.516976 |
| O | 0.680480 | -1.473243 | -1.298268 |
| H | -1.778195 | 0.830484 | -0.213261 |
| H | -4.591050 | -0.348639 | -5.153291 |
| C | -4.230133 | -0.039002 | -4.169020 |
| C | -3.301290 | 0.729981 | -1.628895 |
| C | -2.899403 | -0.251595 | -3.814367 |
| C | -5.080262 | 0.609461 | -3.276317 |
| C | -4.618805 | 0.990109 | -2.018035 |
| C | -2.418599 | 0.149046 | -2.566729 |
| H | -2.189628 | -0.698964 | -4.515455 |
| H | -6.113978 | 0.828374 | -3.554758 |
| H | -5.306308 | 1.510008 | -1.350222 |
| N | -2.781578 | 1.051899 | -0.355372 |
| C | -3.520490 | 1.481606 | 0.679579 |
| H | -4.510994 | 1.841615 | 0.401608 |
| C | -2.939329 | 2.218244 | 1.818878 |
| C | -1.976368 | 3.737477 | 3.966658 |
| C | -3.712290 | 3.254705 | 2.363971 |
| C | -1.676300 | 1.948484 | 2.360079 |
| C | -1.205129 | 2.706181 | 3.430068 |
| C | -3.233351 | 4.014223 | 3.426928 |
| H | -4.689681 | 3.486176 | 1.931285 |
| H | -1.036190 | 1.178900 | 1.922953 |
| H | -0.213913 | 2.491101 | 3.839218 |
| H | -3.842303 | 4.826458 | 3.833306 |
| H | -1.596631 | 4.330447 | 4.803898 |
| O | -1.111130 | 0.124801 | -2.268598 |
| H | -0.638459 | -0.741201 | -2.143323 |
| C | 0.713200 | 3.347622 | -0.751283 |
| C | -4.564423 | -0.151979 | 1.736916 |
| C | -3.485479 | -1.027402 | 1.575317 |
| O | -3.202473 | -1.598892 | 0.447432 |
| Si | -3.504444 | -3.083449 | -0.409448 |
| C | -1.920285 | -3.443443 | -1.314129 |
| C | -4.915102 | -2.811162 | -1.601208 |
| C | -3.988425 | -4.337007 | 0.889696 |
| O | -2.641906 | -1.174879 | 2.571042 |
| C | -1.436551 | -1.918659 | 2.386576 |
| H | -1.801640 | -4.534754 | -1.440400 |
| H | -1.025547 | -3.047869 | -0.802415 |
| H | -1.938483 | -2.984947 | -2.318884 |
| H | -4.757827 | -1.907414 | -2.214978 |
| H | -5.893350 | -2.732272 | -1.097937 |
| H | -4.960848 | -3.676336 | -2.289068 |
| H | -4.292810 | -5.274524 | 0.389714 |
| H | -4.853979 | -3.976578 | 1.475255 |
| H | -3.180414 | -4.603117 | 1.592041 |
| H | -0.888880 | -1.813481 | 3.332103 |
| H | -0.852585 | -1.484035 | 1.562581 |
| H | -1.663533 | -2.982270 | 2.210092 |
| C | 2.639239 | -3.513738 | 0.344704 |
| C | 2.109465 | -4.349984 | -0.644202 |
| C | 1.018726 | -5.168514 | -0.374698 |
| C | 0.462685 | -5.138278 | 0.899623 |
| C | 1.003570 | -4.360840 | 1.921637 |
| C | 2.091908 | -3.549898 | 1.635429 |
| H | 2.515750 | -4.305955 | -1.657248 |
| H | 0.570300 | -5.791247 | -1.149084 |
| N | -0.763165 | -5.895007 | 1.164536 |
| H | 0.555018 | -4.382735 | 2.915306 |
| H | 2.504750 | -2.905387 | 2.414178 |
| C | -0.143748 | 4.026680 | 0.127552 |
| C | -1.460239 | 4.300300 | -0.220751 |
| C | -1.909507 | 3.904821 | -1.475714 |
| C | -1.072442 | 3.278529 | -2.393347 |
| C | 0.234365 | 2.991806 | -2.020721 |
| H | 0.206502 | 4.293131 | 1.127762 |
| H | -2.141637 | 4.779926 | 0.482508 |
| N | -3.323264 | 4.080146 | -1.815258 |
| H | -1.461759 | 2.978659 | -3.366885 |
| H | 0.878487 | 2.449957 | -2.713559 |
| O | -1.242797 | -6.544342 | 0.259727 |
| O | -1.251775 | -5.806148 | 2.275104 |
| O | -4.108953 | 4.230022 | -0.895443 |
| O | -3.638122 | 4.044471 | -2.982577 |
| C | 5.807601 | -1.871727 | -1.010217 |
| C | 5.482781 | -0.491933 | -0.851086 |
| C | 7.030232 | -2.233136 | -1.640045 |
| C | 7.886402 | -1.274566 | -2.122996 |
| H | 7.271759 | -3.295488 | -1.743827 |
| H | 8.821613 | -1.564620 | -2.609920 |
| C | 6.377223 | 0.474530 | -1.390690 |
| H | 6.123251 | 1.534028 | -1.320361 |
| C | 7.545525 | 0.094116 | -2.006552 |
| H | 8.214382 | 0.856328 | -2.416154 |
| C | 4.602401 | 2.212947 | 0.778542 |
| C | 4.126764 | 3.548277 | 0.923906 |
| C | 5.814482 | 1.856850 | 1.434504 |
| C | 6.533093 | 2.785311 | 2.148905 |
| H | 6.172201 | 0.827096 | 1.373108 |
| H | 7.460167 | 2.486245 | 2.646207 |
| C | 4.900129 | 4.490480 | 1.656873 |
| C | 6.081091 | 4.122911 | 2.252654 |
| H | 4.528552 | 5.515957 | 1.747006 |
| H | 6.665687 | 4.854274 | 2.817690 |
| C | -4.869759 | 0.332459 | 3.132986 |
| H | -5.437103 | -0.437081 | 3.691567 |
| H | -3.960548 | 0.568201 | 3.704300 |
| H | -5.495991 | 1.239979 | 3.096139 |
| C | -5.775521 | -0.337522 | 0.852493 |
| H | -6.360857 | 0.597763 | 0.793556 |
| H | -5.511071 | -0.633670 | -0.171236 |
| H | -6.451662 | -1.106527 | 1.274944 |
| Charge: | 0 |
| Multiplicity: | 1 |