| Title: | Mannich_R_second_TS60 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490476 |
| 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_TS60 | |||
| C | 2.518368 | 3.170172 | -0.445130 |
| H | 2.943003 | 4.969144 | 0.630035 |
| C | 3.232816 | 3.929053 | 0.451583 |
| C | 3.954912 | 1.230086 | 0.046027 |
| C | 2.935724 | 1.826626 | -0.678441 |
| C | 3.107464 | -1.075401 | 0.075554 |
| C | 4.190556 | -0.236062 | -0.098533 |
| C | 4.441516 | -3.054963 | -0.151550 |
| C | 3.208750 | -2.495343 | 0.078482 |
| H | 4.555405 | -4.143432 | -0.144788 |
| O | 1.858897 | -0.535633 | 0.190766 |
| O | 2.270949 | 1.116687 | -1.632672 |
| P | 1.192930 | -0.070922 | -1.254251 |
| O | 1.253416 | -1.123924 | -2.292021 |
| O | -0.141010 | 0.537590 | -0.852121 |
| H | -1.284074 | -0.586079 | -0.075406 |
| H | -1.756393 | 0.556799 | 5.636295 |
| C | -1.817139 | 0.240899 | 4.591220 |
| C | -1.964395 | -0.540151 | 1.898366 |
| C | -1.324113 | 1.067988 | 3.589863 |
| C | -2.379058 | -0.991599 | 4.256271 |
| C | -2.436269 | -1.374750 | 2.920787 |
| C | -1.377324 | 0.703158 | 2.236612 |
| H | -0.870415 | 2.034165 | 3.823730 |
| H | -2.755885 | -1.665024 | 5.029966 |
| H | -2.833680 | -2.361338 | 2.668064 |
| N | -2.017521 | -0.963472 | 0.545814 |
| C | -2.927614 | -1.813598 | 0.042328 |
| H | -3.604426 | -2.242066 | 0.782884 |
| C | -2.576670 | -2.718551 | -1.069616 |
| C | -1.911128 | -4.544652 | -3.089407 |
| C | -3.272782 | -3.930725 | -1.191616 |
| C | -1.546873 | -2.434965 | -1.972839 |
| C | -1.212930 | -3.342857 | -2.972348 |
| C | -2.939837 | -4.838791 | -2.192908 |
| H | -4.047512 | -4.191076 | -0.465338 |
| H | -0.953379 | -1.522530 | -1.909839 |
| H | -0.381612 | -3.098010 | -3.638056 |
| H | -3.472837 | -5.790739 | -2.256519 |
| H | -1.644363 | -5.263152 | -3.869901 |
| O | -0.916867 | 1.597264 | 1.353791 |
| H | -0.603066 | 1.223035 | 0.478775 |
| C | 1.978203 | -3.291289 | 0.323231 |
| C | -4.702806 | -0.858395 | -0.886024 |
| C | -4.384235 | 0.393694 | -0.334847 |
| O | -4.836243 | 0.697212 | 0.843157 |
| Si | -5.041235 | 2.203881 | 1.704169 |
| C | -3.674034 | 3.416542 | 1.351912 |
| C | -5.110348 | 1.622409 | 3.471298 |
| C | -6.691819 | 2.838490 | 1.089877 |
| O | -3.559303 | 1.300344 | -0.795121 |
| C | -2.833728 | 1.262661 | -2.018608 |
| H | -3.811145 | 3.877410 | 0.358614 |
| H | -2.679893 | 2.937477 | 1.374713 |
| H | -3.698746 | 4.222158 | 2.109318 |
| H | -5.293374 | 2.473329 | 4.151946 |
| H | -4.158865 | 1.147288 | 3.765565 |
| H | -5.922018 | 0.888172 | 3.615098 |
| H | -6.973230 | 3.762836 | 1.626336 |
| H | -7.494815 | 2.096689 | 1.243572 |
| H | -6.644894 | 3.083187 | 0.013690 |
| H | -3.509261 | 1.449806 | -2.867356 |
| H | -2.291228 | 0.317734 | -2.130623 |
| H | -2.088491 | 2.061163 | -1.930214 |
| C | 1.257294 | 3.675883 | -1.046554 |
| C | 0.972908 | 3.567352 | -2.416658 |
| C | -0.256035 | 3.974668 | -2.919286 |
| C | -1.203232 | 4.497355 | -2.040499 |
| C | -0.942018 | 4.646152 | -0.683758 |
| C | 0.289277 | 4.226677 | -0.195254 |
| H | 1.715515 | 3.139268 | -3.091681 |
| H | -0.497309 | 3.877101 | -3.978384 |
| N | -2.536117 | 4.845815 | -2.550046 |
| H | -1.706700 | 5.051546 | -0.021608 |
| H | 0.482749 | 4.275108 | 0.878575 |
| C | 1.591633 | -4.318965 | -0.545346 |
| C | 0.417054 | -5.034385 | -0.326646 |
| C | -0.379980 | -4.691855 | 0.759979 |
| C | -0.022644 | -3.677549 | 1.643791 |
| C | 1.159780 | -2.988675 | 1.423648 |
| H | 2.201012 | -4.534989 | -1.426318 |
| H | 0.097168 | -5.827545 | -1.003359 |
| N | -1.642609 | -5.400214 | 0.975798 |
| H | -0.662642 | -3.434990 | 2.492286 |
| H | 1.445568 | -2.189486 | 2.110133 |
| O | -2.779712 | 4.593994 | -3.711046 |
| O | -3.326346 | 5.346576 | -1.776233 |
| O | -1.810662 | -6.453860 | 0.404308 |
| O | -2.463104 | -4.880564 | 1.710605 |
| C | 4.313342 | 3.385947 | 1.191548 |
| C | 4.647681 | 2.009161 | 1.033837 |
| C | 5.018346 | 4.177137 | 2.140172 |
| C | 5.993096 | 3.625439 | 2.933341 |
| H | 4.757819 | 5.235793 | 2.235332 |
| H | 6.526972 | 4.241091 | 3.662551 |
| C | 5.634400 | 1.460624 | 1.901868 |
| H | 5.869996 | 0.397060 | 1.841942 |
| C | 6.289354 | 2.246132 | 2.819948 |
| H | 7.042765 | 1.797866 | 3.473851 |
| C | 5.461438 | -0.825300 | -0.402626 |
| C | 5.581536 | -2.246582 | -0.414926 |
| C | 6.603625 | -0.047074 | -0.737104 |
| C | 7.805883 | -0.644736 | -1.031318 |
| H | 6.513701 | 1.041262 | -0.767175 |
| H | 8.669571 | -0.026438 | -1.291742 |
| C | 6.842504 | -2.833784 | -0.709295 |
| C | 7.933213 | -2.054075 | -1.007288 |
| H | 6.926228 | -3.924927 | -0.704798 |
| H | 8.896019 | -2.518425 | -1.238017 |
| C | -4.683900 | -1.119833 | -2.381562 |
| H | -4.919988 | -2.181198 | -2.558677 |
| H | -5.461080 | -0.522475 | -2.894983 |
| H | -3.723678 | -0.936154 | -2.877210 |
| C | -5.825058 | -1.599025 | -0.184165 |
| H | -5.767217 | -2.676192 | -0.415547 |
| H | -5.797073 | -1.472874 | 0.908280 |
| H | -6.813251 | -1.247564 | -0.538215 |
| Charge: | 0 |
| Multiplicity: | 1 |