| Title: | Mannich_R_initial_TS84_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490283 |
| 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_TS84_0 | |||
| C | 2.898021 | -2.467990 | -0.981252 |
| H | 3.629793 | -3.683668 | -2.580021 |
| C | 3.726904 | -2.733469 | -2.045801 |
| C | 4.017716 | -0.302119 | -0.652776 |
| C | 3.063216 | -1.234021 | -0.292306 |
| C | 2.924183 | 1.739175 | 0.191633 |
| C | 4.075629 | 0.979696 | 0.101832 |
| C | 4.049147 | 3.475419 | 1.423379 |
| C | 2.902537 | 3.014230 | 0.824763 |
| H | 4.051416 | 4.457247 | 1.906903 |
| O | 1.755292 | 1.269217 | -0.333717 |
| O | 2.222937 | -0.954678 | 0.744408 |
| P | 0.953008 | 0.063146 | 0.471497 |
| O | 0.486846 | 0.532120 | 1.816468 |
| O | -0.013631 | -0.529393 | -0.508987 |
| H | -1.481751 | -1.195286 | 0.181770 |
| H | -1.841970 | -4.981192 | 4.692397 |
| C | -1.929108 | -4.301803 | 3.839667 |
| C | -2.142313 | -2.540663 | 1.675266 |
| C | -1.502648 | -2.984557 | 3.958731 |
| C | -2.467975 | -4.754582 | 2.634534 |
| C | -2.548196 | -3.875942 | 1.560197 |
| C | -1.610399 | -2.073183 | 2.896304 |
| H | -1.096346 | -2.601019 | 4.897876 |
| H | -2.795201 | -5.790589 | 2.519419 |
| H | -2.925820 | -4.230103 | 0.596404 |
| N | -2.322327 | -1.676557 | 0.558033 |
| C | -3.496945 | -1.588533 | -0.081444 |
| H | -4.242461 | -2.314933 | 0.257152 |
| C | -3.574255 | -1.264746 | -1.526329 |
| C | -3.838275 | -0.685652 | -4.260306 |
| C | -4.683054 | -1.723284 | -2.252675 |
| C | -2.585785 | -0.525833 | -2.192692 |
| C | -2.723061 | -0.241045 | -3.549455 |
| C | -4.817204 | -1.436377 | -3.608769 |
| H | -5.446238 | -2.325767 | -1.751829 |
| H | -1.684186 | -0.198892 | -1.665928 |
| H | -1.938060 | 0.326348 | -4.057691 |
| H | -5.685219 | -1.808529 | -4.159966 |
| H | -3.937536 | -0.461296 | -5.326336 |
| O | -1.329830 | -0.789466 | 3.156141 |
| H | -0.707651 | -0.318080 | 2.531022 |
| C | 1.652570 | 3.815039 | 0.785589 |
| C | -4.738179 | -0.127693 | 0.879837 |
| C | -3.912560 | 0.921192 | 0.465751 |
| O | -4.071522 | 1.557562 | -0.651530 |
| Si | -4.747111 | 2.891852 | -1.501207 |
| C | -6.064493 | 2.180443 | -2.615798 |
| C | -3.315335 | 3.582997 | -2.472828 |
| C | -5.426684 | 4.072482 | -0.224790 |
| O | -2.822835 | 1.161636 | 1.151058 |
| C | -1.934263 | 2.186892 | 0.725233 |
| H | -5.665830 | 1.306898 | -3.162479 |
| H | -6.388609 | 2.932007 | -3.358467 |
| H | -6.955560 | 1.858640 | -2.049949 |
| H | -2.538049 | 3.981953 | -1.800822 |
| H | -3.645859 | 4.411945 | -3.123596 |
| H | -2.866027 | 2.798620 | -3.106770 |
| H | -5.979711 | 4.886840 | -0.727198 |
| H | -4.636424 | 4.548379 | 0.382309 |
| H | -6.130814 | 3.561799 | 0.456384 |
| H | -2.437423 | 3.162734 | 0.812714 |
| H | -1.601797 | 2.013569 | -0.309607 |
| H | -1.073075 | 2.125095 | 1.401165 |
| C | 1.855191 | -3.440217 | -0.565132 |
| C | 0.939812 | -3.925270 | -1.507635 |
| C | 0.008444 | -4.897785 | -1.161046 |
| C | 0.016568 | -5.392821 | 0.137804 |
| C | 0.889323 | -4.908676 | 1.107496 |
| C | 1.796365 | -3.918455 | 0.752187 |
| H | 0.951567 | -3.522863 | -2.523642 |
| H | -0.713454 | -5.280647 | -1.883492 |
| N | -0.923032 | -6.458687 | 0.495393 |
| H | 0.845393 | -5.305390 | 2.122413 |
| H | 2.482074 | -3.520557 | 1.503106 |
| C | 0.982779 | 4.173264 | 1.961143 |
| C | -0.217910 | 4.874861 | 1.907215 |
| C | -0.726905 | 5.232842 | 0.662866 |
| C | -0.060920 | 4.930089 | -0.522417 |
| C | 1.121475 | 4.207178 | -0.451901 |
| H | 1.382054 | 3.851171 | 2.925856 |
| H | -0.777110 | 5.114929 | 2.812305 |
| N | -2.050367 | 5.860557 | 0.584014 |
| H | -0.481478 | 5.242371 | -1.479018 |
| H | 1.640729 | 3.927991 | -1.371560 |
| O | -1.888185 | -6.626537 | -0.223184 |
| O | -0.684929 | -7.109107 | 1.489326 |
| O | -2.733939 | 5.860784 | 1.588369 |
| O | -2.406867 | 6.304597 | -0.487100 |
| C | 4.705721 | -1.801938 | -2.480156 |
| C | 4.846093 | -0.560828 | -1.794071 |
| C | 5.530036 | -2.075601 | -3.606098 |
| C | 6.439205 | -1.150541 | -4.056352 |
| H | 5.419355 | -3.038261 | -4.114698 |
| H | 7.065847 | -1.370014 | -4.925269 |
| C | 5.778075 | 0.386945 | -2.302925 |
| H | 5.871524 | 1.359601 | -1.815845 |
| C | 6.553106 | 0.098845 | -3.400848 |
| H | 7.261002 | 0.844278 | -3.774251 |
| C | 5.258246 | 1.438186 | 0.770153 |
| C | 5.240143 | 2.701847 | 1.429156 |
| C | 6.446993 | 0.659185 | 0.839592 |
| C | 7.561092 | 1.125367 | 1.495409 |
| H | 6.465248 | -0.327492 | 0.371837 |
| H | 8.461610 | 0.506438 | 1.540398 |
| C | 6.412174 | 3.161999 | 2.089516 |
| C | 7.550929 | 2.395449 | 2.120326 |
| H | 6.387105 | 4.138544 | 2.582802 |
| H | 8.445222 | 2.756776 | 2.635558 |
| C | -4.644272 | -0.575699 | 2.320039 |
| H | -4.931672 | -1.636691 | 2.422015 |
| H | -3.631558 | -0.443987 | 2.727001 |
| H | -5.343161 | 0.014220 | 2.943092 |
| C | -6.099603 | -0.249171 | 0.243943 |
| H | -6.822325 | 0.434424 | 0.729685 |
| H | -6.084894 | -0.025248 | -0.832913 |
| H | -6.492470 | -1.273240 | 0.376181 |
| Charge: | 0 |
| Multiplicity: | 1 |