| Title: | Mannich_R_initial_TS147_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490313 |
| 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_TS147_0 | |||
| C | 2.658208 | 3.174695 | -0.642566 |
| H | 3.107420 | 5.085876 | 0.206947 |
| C | 3.436800 | 4.050303 | 0.076742 |
| C | 4.246171 | 1.351614 | -0.151665 |
| C | 3.131351 | 1.839297 | -0.816486 |
| C | 3.473876 | -0.959601 | 0.174077 |
| C | 4.515298 | -0.117872 | -0.171384 |
| C | 4.822402 | -2.930818 | -0.024071 |
| C | 3.596191 | -2.377264 | 0.252657 |
| H | 4.956811 | -4.015346 | 0.035863 |
| O | 2.234812 | -0.429291 | 0.377141 |
| O | 2.413343 | 1.018772 | -1.631878 |
| P | 1.395754 | -0.124003 | -1.017864 |
| O | 1.362893 | -1.278087 | -1.944799 |
| O | 0.113621 | 0.521729 | -0.529074 |
| H | -1.038372 | -0.615403 | 0.167368 |
| H | -1.960767 | 0.391988 | 5.873948 |
| C | -1.941313 | 0.123119 | 4.813972 |
| C | -1.876280 | -0.534690 | 2.087134 |
| C | -1.249546 | 0.923199 | 3.913080 |
| C | -2.588825 | -1.028611 | 4.365037 |
| C | -2.534046 | -1.355768 | 3.014405 |
| C | -1.197669 | 0.621698 | 2.543748 |
| H | -0.725815 | 1.824903 | 4.240700 |
| H | -3.109812 | -1.688128 | 5.063550 |
| H | -2.976111 | -2.293514 | 2.667728 |
| N | -1.862071 | -0.900414 | 0.721010 |
| C | -2.879222 | -1.513952 | 0.094319 |
| H | -3.746684 | -1.706866 | 0.732503 |
| C | -2.632908 | -2.560080 | -0.920277 |
| C | -2.216244 | -4.648285 | -2.739278 |
| C | -3.580140 | -3.586402 | -1.056209 |
| C | -1.468432 | -2.599234 | -1.695202 |
| C | -1.269598 | -3.633675 | -2.605917 |
| C | -3.370924 | -4.627156 | -1.954894 |
| H | -4.475658 | -3.584752 | -0.428269 |
| H | -0.680035 | -1.848292 | -1.610468 |
| H | -0.348057 | -3.638852 | -3.193923 |
| H | -4.103407 | -5.434778 | -2.030477 |
| H | -2.049272 | -5.469306 | -3.442388 |
| O | -0.567263 | 1.499908 | 1.759529 |
| H | -0.311129 | 1.165873 | 0.852019 |
| C | 2.371160 | -3.174042 | 0.532267 |
| C | -3.871841 | -0.081906 | -1.225570 |
| C | -4.196471 | 0.737029 | -0.146341 |
| O | -5.314362 | 0.632660 | 0.533478 |
| Si | -6.838281 | 1.427836 | 0.286809 |
| C | -8.089500 | 0.085312 | -0.060370 |
| C | -6.596954 | 2.606663 | -1.139615 |
| C | -7.221157 | 2.276299 | 1.906500 |
| O | -3.299067 | 1.590476 | 0.287225 |
| C | -3.546980 | 2.352155 | 1.464709 |
| H | -7.913791 | -0.400894 | -1.034547 |
| H | -9.109480 | 0.510611 | -0.073109 |
| H | -8.059937 | -0.692046 | 0.723545 |
| H | -7.490573 | 3.245966 | -1.259396 |
| H | -6.447565 | 2.064571 | -2.089885 |
| H | -5.725548 | 3.273254 | -1.002008 |
| H | -8.246178 | 2.688577 | 1.888197 |
| H | -6.528322 | 3.108472 | 2.116108 |
| H | -7.160919 | 1.560723 | 2.745564 |
| H | -2.584582 | 2.815679 | 1.706583 |
| H | -3.864778 | 1.695778 | 2.289202 |
| H | -4.302118 | 3.125615 | 1.257716 |
| C | 1.264197 | 3.514857 | -1.037039 |
| C | 0.422542 | 4.041789 | -0.046392 |
| C | -0.931618 | 4.233783 | -0.281349 |
| C | -1.449396 | 3.884723 | -1.523200 |
| C | -0.635094 | 3.400859 | -2.545067 |
| C | 0.720739 | 3.224081 | -2.297925 |
| H | 0.822829 | 4.238475 | 0.950651 |
| H | -1.590666 | 4.618294 | 0.496273 |
| N | -2.892526 | 3.998017 | -1.741082 |
| H | -1.070352 | 3.145778 | -3.511815 |
| H | 1.359548 | 2.815963 | -3.082259 |
| C | 2.002701 | -4.220952 | -0.322468 |
| C | 0.793103 | -4.887452 | -0.156970 |
| C | -0.061423 | -4.478782 | 0.861102 |
| C | 0.284840 | -3.462755 | 1.746520 |
| C | 1.509029 | -2.827497 | 1.585427 |
| H | 2.648108 | -4.477405 | -1.166157 |
| H | 0.482272 | -5.683261 | -0.834428 |
| N | -1.379192 | -5.112056 | 0.983439 |
| H | -0.403002 | -3.168293 | 2.540642 |
| H | 1.781343 | -2.020084 | 2.267062 |
| O | -3.572041 | 4.432543 | -0.828513 |
| O | -3.343544 | 3.646197 | -2.809653 |
| O | -1.583627 | -6.123768 | 0.350304 |
| O | -2.196370 | -4.582832 | 1.712501 |
| C | 4.629927 | 3.629555 | 0.717959 |
| C | 5.005467 | 2.254488 | 0.667706 |
| C | 5.403466 | 4.541991 | 1.487496 |
| C | 6.483910 | 4.111760 | 2.216437 |
| H | 5.109430 | 5.596112 | 1.499860 |
| H | 7.069688 | 4.820700 | 2.808144 |
| C | 6.102126 | 1.835682 | 1.473728 |
| H | 6.371800 | 0.779049 | 1.504280 |
| C | 6.821793 | 2.737466 | 2.220602 |
| H | 7.659804 | 2.386761 | 2.829647 |
| C | 5.769221 | -0.710989 | -0.533245 |
| C | 5.923039 | -2.125576 | -0.427673 |
| C | 6.858878 | 0.050817 | -1.038198 |
| C | 8.048056 | -0.550232 | -1.375317 |
| H | 6.737913 | 1.129074 | -1.164828 |
| H | 8.870228 | 0.055727 | -1.766459 |
| C | 7.171283 | -2.714944 | -0.769406 |
| C | 8.214252 | -1.947983 | -1.227857 |
| H | 7.282245 | -3.799364 | -0.672246 |
| H | 9.166854 | -2.414926 | -1.493212 |
| C | -2.751264 | 0.366132 | -2.132986 |
| H | -1.855587 | 0.689520 | -1.578385 |
| H | -2.458433 | -0.452516 | -2.809960 |
| H | -3.090822 | 1.212283 | -2.758645 |
| C | -5.002013 | -0.840411 | -1.877879 |
| H | -4.602231 | -1.613582 | -2.552642 |
| H | -5.655263 | -1.337039 | -1.142119 |
| H | -5.627748 | -0.164412 | -2.491677 |
| Charge: | 0 |
| Multiplicity: | 1 |