| Title: | Mannich_R_initial_TS115_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490296 |
| 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_TS115_0 | |||
| C | 3.352142 | 2.521113 | 0.318727 |
| H | 4.652322 | 3.955695 | 1.223463 |
| C | 4.527412 | 2.914753 | 0.909774 |
| C | 4.222677 | 0.227783 | 0.095673 |
| C | 3.222575 | 1.164425 | -0.085530 |
| C | 2.831214 | -1.819768 | 0.075845 |
| C | 3.972698 | -1.167949 | -0.362112 |
| C | 3.373389 | -3.794306 | -1.186390 |
| C | 2.491909 | -3.137068 | -0.357657 |
| H | 3.155744 | -4.818458 | -1.504410 |
| O | 1.995653 | -1.198148 | 0.951104 |
| O | 2.021833 | 0.766370 | -0.605427 |
| P | 1.016077 | 0.055781 | 0.497583 |
| O | -0.145530 | -0.501151 | -0.314689 |
| O | 0.753003 | 0.904116 | 1.681056 |
| H | -1.516118 | 0.372985 | 0.498529 |
| H | -3.082270 | 5.035315 | -2.692288 |
| C | -2.927487 | 4.199801 | -2.005540 |
| C | -2.508634 | 2.049481 | -0.255321 |
| C | -2.249328 | 3.064293 | -2.435598 |
| C | -3.368898 | 4.286081 | -0.684842 |
| C | -3.139641 | 3.220826 | 0.180196 |
| C | -2.015308 | 1.980058 | -1.578929 |
| H | -1.870186 | 2.985161 | -3.457645 |
| H | -3.851642 | 5.194210 | -0.317236 |
| H | -3.448528 | 3.304071 | 1.225209 |
| N | -2.362987 | 0.945708 | 0.617903 |
| C | -3.258564 | 0.591507 | 1.550438 |
| H | -4.064892 | 1.313177 | 1.707956 |
| C | -2.808508 | -0.110851 | 2.772143 |
| C | -1.979970 | -1.313978 | 5.162836 |
| C | -3.505753 | 0.119379 | 3.966065 |
| C | -1.689562 | -0.954529 | 2.788444 |
| C | -1.279782 | -1.545787 | 3.978520 |
| C | -3.096918 | -0.479696 | 5.154974 |
| H | -4.371294 | 0.788535 | 3.966458 |
| H | -1.136218 | -1.162816 | 1.870892 |
| H | -0.391041 | -2.182497 | 3.983247 |
| H | -3.646914 | -0.285143 | 6.079626 |
| H | -1.648722 | -1.778782 | 6.095597 |
| O | -1.396335 | 0.910750 | -2.093000 |
| H | -0.891229 | 0.356742 | -1.427068 |
| C | 1.179915 | -3.741167 | -0.010653 |
| C | -4.655125 | -0.889481 | 0.817696 |
| C | -4.843968 | -0.158769 | -0.358671 |
| O | -4.076779 | -0.266156 | -1.390987 |
| Si | -3.814251 | -1.307519 | -2.759857 |
| C | -2.348024 | -2.400557 | -2.421540 |
| C | -3.584889 | -0.151405 | -4.200665 |
| C | -5.403438 | -2.293440 | -2.889398 |
| O | -5.747262 | 0.804579 | -0.375966 |
| C | -5.837243 | 1.650312 | -1.516478 |
| H | -2.650877 | -3.269330 | -1.814899 |
| H | -1.542810 | -1.865613 | -1.887863 |
| H | -1.932954 | -2.777677 | -3.374127 |
| H | -2.653346 | 0.422452 | -4.063568 |
| H | -4.426831 | 0.555547 | -4.298424 |
| H | -3.510438 | -0.726183 | -5.141700 |
| H | -5.359776 | -2.973215 | -3.759674 |
| H | -6.284137 | -1.639637 | -3.021597 |
| H | -5.566169 | -2.918268 | -1.993236 |
| H | -6.212649 | 1.082731 | -2.384286 |
| H | -4.859585 | 2.098001 | -1.753472 |
| H | -6.556969 | 2.433245 | -1.245169 |
| C | 2.212807 | 3.459803 | 0.133810 |
| C | 1.577071 | 4.010125 | 1.252879 |
| C | 0.529795 | 4.911930 | 1.101240 |
| C | 0.130470 | 5.262389 | -0.184197 |
| C | 0.724164 | 4.711071 | -1.315885 |
| C | 1.759290 | 3.798730 | -1.147695 |
| H | 1.891185 | 3.700674 | 2.251840 |
| H | 0.020780 | 5.345452 | 1.962498 |
| N | -0.935750 | 6.256502 | -0.350942 |
| H | 0.374049 | 5.003031 | -2.306106 |
| H | 2.230289 | 3.346598 | -2.023839 |
| C | 0.447780 | -4.386279 | -1.018647 |
| C | -0.814784 | -4.908120 | -0.771514 |
| C | -1.353115 | -4.772433 | 0.502303 |
| C | -0.638242 | -4.180807 | 1.539714 |
| C | 0.625521 | -3.667044 | 1.277965 |
| H | 0.856158 | -4.440125 | -2.030742 |
| H | -1.395437 | -5.387261 | -1.560074 |
| N | -2.725168 | -5.225514 | 0.745486 |
| H | -1.088515 | -4.112522 | 2.530953 |
| H | 1.185299 | -3.181152 | 2.078020 |
| O | -1.555198 | 6.592973 | 0.636281 |
| O | -1.136304 | 6.688942 | -1.466443 |
| O | -3.406042 | -5.502868 | -0.223137 |
| O | -3.112260 | -5.277090 | 1.892560 |
| C | 5.579622 | 1.991915 | 1.153999 |
| C | 5.424460 | 0.628295 | 0.768727 |
| C | 6.772596 | 2.400122 | 1.811265 |
| C | 7.762313 | 1.494899 | 2.105196 |
| H | 6.882602 | 3.452590 | 2.090213 |
| H | 8.673431 | 1.819613 | 2.615422 |
| C | 6.455576 | -0.289464 | 1.114909 |
| H | 6.334212 | -1.346421 | 0.869318 |
| C | 7.592006 | 0.132286 | 1.762666 |
| H | 8.368465 | -0.593201 | 2.021476 |
| C | 4.834728 | -1.827741 | -1.298800 |
| C | 4.549881 | -3.172176 | -1.673519 |
| C | 5.955587 | -1.187951 | -1.899808 |
| C | 6.770505 | -1.862817 | -2.776562 |
| H | 6.164013 | -0.142689 | -1.664371 |
| H | 7.623759 | -1.347940 | -3.227101 |
| C | 5.420793 | -3.850396 | -2.570919 |
| C | 6.512535 | -3.215067 | -3.107773 |
| H | 5.195651 | -4.887971 | -2.836514 |
| H | 7.173504 | -3.742865 | -3.800862 |
| C | -5.775131 | -0.894329 | 1.830506 |
| H | -6.600428 | -1.550638 | 1.496400 |
| H | -5.415543 | -1.285759 | 2.795708 |
| H | -6.197079 | 0.111022 | 1.992185 |
| C | -3.819035 | -2.142020 | 0.719096 |
| H | -4.334711 | -2.935981 | 0.146580 |
| H | -2.844789 | -1.949955 | 0.238161 |
| H | -3.624541 | -2.547803 | 1.724430 |
| Charge: | 0 |
| Multiplicity: | 1 |