| Title: | Mannich_R_initial_TS374_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490406 |
| 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_TS374_0 | |||
| C | 2.393953 | 2.969512 | -0.237974 |
| H | 3.087388 | 4.434254 | 1.159774 |
| C | 3.183418 | 3.404708 | 0.803390 |
| C | 3.484205 | 0.766274 | -0.111424 |
| C | 2.582455 | 1.632988 | -0.702258 |
| C | 2.430122 | -1.388397 | -0.658654 |
| C | 3.581906 | -0.627748 | -0.621154 |
| C | 3.614994 | -3.322802 | -1.448818 |
| C | 2.432036 | -2.759308 | -1.035402 |
| H | 3.640733 | -4.379768 | -1.731624 |
| O | 1.237536 | -0.811224 | -0.342058 |
| O | 1.832368 | 1.186357 | -1.751896 |
| P | 0.544093 | 0.189184 | -1.479510 |
| O | 0.178559 | -0.518302 | -2.721873 |
| O | -0.492295 | 0.942287 | -0.653274 |
| H | -1.143088 | -0.155856 | 0.567879 |
| H | 2.633700 | 0.260741 | 4.948872 |
| C | 1.813588 | 0.071548 | 4.251107 |
| C | -0.259237 | -0.395086 | 2.428734 |
| C | 1.400440 | 1.080258 | 3.386386 |
| C | 1.193490 | -1.177133 | 4.211278 |
| C | 0.171183 | -1.405371 | 3.293547 |
| C | 0.364712 | 0.872052 | 2.471545 |
| H | 1.878215 | 2.062721 | 3.393949 |
| H | 1.517804 | -1.982317 | 4.875467 |
| H | -0.290129 | -2.395586 | 3.231328 |
| N | -1.269989 | -0.642119 | 1.469952 |
| C | -2.342154 | -1.421840 | 1.635944 |
| H | -2.387344 | -1.955590 | 2.590172 |
| C | -2.905856 | -2.150071 | 0.476875 |
| C | -3.936064 | -3.627135 | -1.674216 |
| C | -3.790330 | -3.214259 | 0.700445 |
| C | -2.542552 | -1.836207 | -0.841167 |
| C | -3.047248 | -2.576597 | -1.905597 |
| C | -4.311208 | -3.940609 | -0.366830 |
| H | -4.052964 | -3.499737 | 1.722581 |
| H | -1.854696 | -1.021429 | -1.068245 |
| H | -2.716933 | -2.330704 | -2.918147 |
| H | -4.975547 | -4.786613 | -0.173560 |
| H | -4.317110 | -4.223019 | -2.507880 |
| O | -0.034502 | 1.906281 | 1.707307 |
| H | -0.219870 | 1.627984 | 0.763460 |
| C | 1.192549 | -3.566086 | -0.906104 |
| C | -3.938361 | -0.155762 | 2.419969 |
| C | -4.378934 | 0.159946 | 1.131178 |
| O | -3.731241 | 0.961452 | 0.345946 |
| Si | -3.866928 | 2.592081 | -0.260656 |
| C | -3.028432 | 2.520509 | -1.912906 |
| C | -3.067948 | 3.699179 | 1.000504 |
| C | -5.702210 | 2.956867 | -0.378672 |
| O | -5.411800 | -0.502384 | 0.649077 |
| C | -5.718188 | -0.540199 | -0.738574 |
| H | -1.971029 | 2.230162 | -1.782233 |
| H | -3.083781 | 3.493714 | -2.432075 |
| H | -3.508933 | 1.767859 | -2.563087 |
| H | -3.097012 | 4.739520 | 0.629187 |
| H | -2.016294 | 3.416927 | 1.180174 |
| H | -3.610211 | 3.663695 | 1.961494 |
| H | -5.842501 | 4.033265 | -0.588173 |
| H | -6.229536 | 2.733061 | 0.566398 |
| H | -6.190832 | 2.396336 | -1.193593 |
| H | -5.905328 | -1.593971 | -0.992051 |
| H | -4.884537 | -0.160492 | -1.345315 |
| H | -6.627079 | 0.056486 | -0.913126 |
| C | 1.309678 | 3.831397 | -0.772244 |
| C | 0.960911 | 3.864762 | -2.132594 |
| C | -0.123398 | 4.614541 | -2.570795 |
| C | -0.852903 | 5.351807 | -1.642108 |
| C | -0.497149 | 5.389303 | -0.299028 |
| C | 0.572510 | 4.615878 | 0.128450 |
| H | 1.526198 | 3.274626 | -2.853800 |
| H | -0.421053 | 4.618525 | -3.619852 |
| N | -2.062569 | 6.058304 | -2.075020 |
| H | -1.077586 | 5.987070 | 0.403109 |
| H | 0.802534 | 4.573671 | 1.194577 |
| C | 0.661209 | -4.261684 | -1.997583 |
| C | -0.443403 | -5.092966 | -1.838965 |
| C | -1.004780 | -5.225581 | -0.573625 |
| C | -0.513680 | -4.525949 | 0.525230 |
| C | 0.576923 | -3.686281 | 0.348496 |
| H | 1.114493 | -4.138747 | -2.984188 |
| H | -0.870558 | -5.641147 | -2.679248 |
| N | -2.146010 | -6.128291 | -0.388612 |
| H | -0.985745 | -4.656021 | 1.499758 |
| H | 0.979035 | -3.127133 | 1.197434 |
| O | -2.332545 | 6.050536 | -3.257028 |
| O | -2.743748 | 6.590756 | -1.220339 |
| O | -2.628455 | -6.641711 | -1.375529 |
| O | -2.549499 | -6.304275 | 0.742430 |
| C | 4.090527 | 2.546651 | 1.471416 |
| C | 4.219404 | 1.197004 | 1.039437 |
| C | 4.818516 | 2.990366 | 2.610114 |
| C | 5.613039 | 2.123432 | 3.318513 |
| H | 4.719498 | 4.034624 | 2.922466 |
| H | 6.161874 | 2.471209 | 4.198169 |
| C | 5.036342 | 0.319177 | 1.805341 |
| H | 5.112837 | -0.730115 | 1.514220 |
| C | 5.710810 | 0.769639 | 2.914539 |
| H | 6.325541 | 0.074610 | 3.493485 |
| C | 4.807509 | -1.203958 | -1.089070 |
| C | 4.815953 | -2.566581 | -1.506520 |
| C | 6.014975 | -0.458631 | -1.191229 |
| C | 7.169438 | -1.043382 | -1.654308 |
| H | 6.016269 | 0.595613 | -0.905495 |
| H | 8.084961 | -0.449839 | -1.729500 |
| C | 6.028100 | -3.145618 | -1.971893 |
| C | 7.182191 | -2.404709 | -2.042156 |
| H | 6.022996 | -4.195356 | -2.281230 |
| H | 8.107950 | -2.859165 | -2.405902 |
| C | -4.798198 | -1.056513 | 3.272542 |
| H | -5.573916 | -0.471283 | 3.801688 |
| H | -5.314081 | -1.827021 | 2.681380 |
| H | -4.186189 | -1.551292 | 4.047789 |
| C | -3.111178 | 0.861564 | 3.163606 |
| H | -2.537595 | 0.376684 | 3.971540 |
| H | -2.398287 | 1.383804 | 2.509035 |
| H | -3.763717 | 1.620902 | 3.635423 |
| Charge: | 0 |
| Multiplicity: | 1 |