| Title: | Mannich_R_second_TS23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490456 |
| 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_TS23 | |||
| C | 1.990164 | 3.172744 | -0.135397 |
| H | 2.363586 | 5.023576 | 0.868227 |
| C | 2.759598 | 4.036889 | 0.609027 |
| C | 3.818579 | 1.517497 | -0.078948 |
| C | 2.556063 | 1.908883 | -0.483021 |
| C | 3.589362 | -0.956172 | -0.198620 |
| C | 4.331723 | 0.177726 | -0.484696 |
| C | 5.354527 | -2.404984 | -0.958311 |
| C | 4.103528 | -2.271897 | -0.403093 |
| H | 5.768110 | -3.405787 | -1.116475 |
| O | 2.351563 | -0.833766 | 0.364285 |
| O | 1.816648 | 1.045614 | -1.236169 |
| P | 1.085737 | -0.234066 | -0.503534 |
| O | 0.675093 | -1.175684 | -1.602976 |
| O | 0.066003 | 0.224458 | 0.498930 |
| H | -1.616135 | 0.869844 | -0.096373 |
| H | -4.888667 | 0.377875 | -4.897698 |
| C | -4.443406 | 0.477077 | -3.904400 |
| C | -3.287371 | 0.740937 | -1.356323 |
| C | -3.072075 | 0.312543 | -3.734126 |
| C | -5.234109 | 0.803529 | -2.804336 |
| C | -4.662597 | 0.926967 | -1.541920 |
| C | -2.477642 | 0.459478 | -2.477973 |
| H | -2.414512 | 0.104151 | -4.581863 |
| H | -6.305782 | 0.980031 | -2.926810 |
| H | -5.306327 | 1.208414 | -0.707997 |
| N | -2.651542 | 0.909398 | -0.103109 |
| C | -3.307939 | 1.024441 | 1.056869 |
| H | -4.390842 | 1.100556 | 0.957146 |
| C | -2.777079 | 1.766420 | 2.215237 |
| C | -1.944540 | 3.295048 | 4.410835 |
| C | -3.708096 | 2.490495 | 2.976934 |
| C | -1.419546 | 1.821647 | 2.560821 |
| C | -1.014801 | 2.575427 | 3.659469 |
| C | -3.295305 | 3.256692 | 4.062923 |
| H | -4.765690 | 2.472488 | 2.699627 |
| H | -0.676283 | 1.286134 | 1.963920 |
| H | 0.046487 | 2.606169 | 3.922257 |
| H | -4.030627 | 3.826299 | 4.637501 |
| H | -1.616397 | 3.890468 | 5.267816 |
| O | -1.140616 | 0.490442 | -2.351235 |
| H | -0.623282 | -0.359792 | -2.254701 |
| C | 3.336530 | -3.473921 | 0.024310 |
| C | -3.542272 | -0.959274 | 2.105330 |
| C | -3.966749 | -1.575882 | 0.925930 |
| O | -5.234220 | -1.530332 | 0.598824 |
| Si | -6.126155 | -2.486444 | -0.550306 |
| C | -5.210120 | -2.761616 | -2.152887 |
| C | -7.675853 | -1.468092 | -0.765192 |
| C | -6.453520 | -4.102878 | 0.334206 |
| O | -3.252881 | -2.160912 | -0.008763 |
| C | -1.864001 | -2.481120 | 0.017534 |
| H | -5.925774 | -3.080547 | -2.933229 |
| H | -4.446459 | -3.549242 | -2.043775 |
| H | -4.711063 | -1.844136 | -2.504746 |
| H | -8.161632 | -1.272286 | 0.206510 |
| H | -8.401408 | -1.997023 | -1.408814 |
| H | -7.448368 | -0.498154 | -1.239380 |
| H | -5.509086 | -4.636833 | 0.541862 |
| H | -7.080989 | -4.767408 | -0.286998 |
| H | -6.974864 | -3.939653 | 1.293502 |
| H | -1.677075 | -2.992831 | -0.935532 |
| H | -1.637511 | -3.157863 | 0.854816 |
| H | -1.249798 | -1.574570 | 0.063571 |
| C | 0.583652 | 3.504829 | -0.484681 |
| C | -0.256911 | 4.019846 | 0.513687 |
| C | -1.610691 | 4.223548 | 0.281648 |
| C | -2.112550 | 3.945876 | -0.984691 |
| C | -1.293350 | 3.513054 | -2.021621 |
| C | 0.051207 | 3.276600 | -1.761139 |
| H | 0.141124 | 4.196813 | 1.515292 |
| H | -2.278948 | 4.551480 | 1.079204 |
| N | -3.557819 | 4.029004 | -1.210466 |
| H | -1.723156 | 3.307716 | -3.002457 |
| H | 0.681376 | 2.867714 | -2.551214 |
| C | 2.044553 | -3.727163 | -0.460700 |
| C | 1.348304 | -4.857704 | -0.050440 |
| C | 1.950939 | -5.738469 | 0.843153 |
| C | 3.236177 | -5.524185 | 1.328289 |
| C | 3.921880 | -4.386350 | 0.913410 |
| H | 1.577110 | -3.024866 | -1.156911 |
| H | 0.343173 | -5.068815 | -0.417768 |
| N | 1.203653 | -6.923750 | 1.291753 |
| H | 3.677493 | -6.235949 | 2.026884 |
| H | 4.924849 | -4.190636 | 1.302667 |
| O | -4.281089 | 3.962803 | -0.232840 |
| O | -3.951345 | 4.132960 | -2.349619 |
| O | 0.054780 | -7.037405 | 0.919339 |
| O | 1.777311 | -7.713411 | 2.009891 |
| C | 4.047895 | 3.677901 | 1.081976 |
| C | 4.575918 | 2.391672 | 0.771409 |
| C | 4.801415 | 4.566919 | 1.897422 |
| C | 6.014872 | 4.189906 | 2.416869 |
| H | 4.388237 | 5.557036 | 2.113531 |
| H | 6.584394 | 4.879063 | 3.046604 |
| C | 5.821661 | 2.020953 | 1.351619 |
| H | 6.222456 | 1.022901 | 1.166406 |
| C | 6.520052 | 2.894957 | 2.149872 |
| H | 7.473143 | 2.584140 | 2.587020 |
| C | 5.587084 | 0.027855 | -1.163846 |
| C | 6.106045 | -1.279502 | -1.383946 |
| C | 6.329147 | 1.137323 | -1.657720 |
| C | 7.530769 | 0.956149 | -2.299479 |
| H | 5.928218 | 2.145492 | -1.534895 |
| H | 8.078668 | 1.824009 | -2.677260 |
| C | 7.358034 | -1.435422 | -2.039891 |
| C | 8.061085 | -0.343214 | -2.484479 |
| H | 7.746714 | -2.446716 | -2.194096 |
| H | 9.020591 | -0.473678 | -2.992554 |
| C | -2.186737 | -1.227991 | 2.729048 |
| H | -2.064925 | -0.571237 | 3.604765 |
| H | -2.110262 | -2.267802 | 3.098322 |
| H | -1.334860 | -1.024098 | 2.064831 |
| C | -4.641702 | -0.666634 | 3.106435 |
| H | -4.284103 | 0.048726 | 3.864707 |
| H | -5.545780 | -0.251848 | 2.633831 |
| H | -4.941469 | -1.589230 | 3.639689 |
| Charge: | 0 |
| Multiplicity: | 1 |