| Title: | Mannich_S_initial_TS485_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490130 |
| 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_S_initial_TS485_0 | |||
| C | 2.810857 | 2.781222 | 0.584079 |
| H | 3.896650 | 4.411027 | 1.434252 |
| C | 3.944837 | 3.377577 | 1.076741 |
| C | 4.052085 | 0.691634 | 0.213141 |
| C | 2.885333 | 1.436728 | 0.099821 |
| C | 3.091583 | -1.576739 | 0.268866 |
| C | 4.075914 | -0.735799 | -0.214694 |
| C | 4.122722 | -3.523852 | -0.694205 |
| C | 3.100611 | -2.988609 | 0.052748 |
| H | 4.170962 | -4.604569 | -0.860656 |
| O | 2.050357 | -1.045843 | 0.961313 |
| O | 1.789584 | 0.935846 | -0.524692 |
| P | 0.855360 | -0.331340 | 0.051180 |
| O | 0.479243 | -1.161334 | -1.128994 |
| O | -0.157472 | 0.183881 | 1.023727 |
| H | -1.774536 | 0.564088 | 0.466001 |
| H | -5.170628 | -0.848531 | 4.941870 |
| C | -4.675401 | -0.478479 | 4.039972 |
| C | -3.403238 | 0.439096 | 1.716752 |
| C | -3.896129 | -1.347369 | 3.279324 |
| C | -4.810816 | 0.853947 | 3.655633 |
| C | -4.164424 | 1.304859 | 2.506959 |
| C | -3.252289 | -0.906198 | 2.118766 |
| H | -3.786105 | -2.395615 | 3.575146 |
| H | -5.400691 | 1.550373 | 4.256774 |
| H | -4.229445 | 2.359773 | 2.224221 |
| N | -2.759448 | 0.892960 | 0.544522 |
| C | -3.307229 | 1.753717 | -0.338189 |
| H | -4.171256 | 2.307826 | 0.041772 |
| C | -2.436143 | 2.546668 | -1.237852 |
| C | -0.859288 | 4.084275 | -2.972642 |
| C | -2.874015 | 3.804022 | -1.674980 |
| C | -1.195440 | 2.074961 | -1.678802 |
| C | -0.408436 | 2.839846 | -2.533527 |
| C | -2.094196 | 4.566905 | -2.539092 |
| H | -3.825281 | 4.203557 | -1.313817 |
| H | -0.832663 | 1.094190 | -1.372272 |
| H | 0.566640 | 2.453590 | -2.840962 |
| H | -2.446471 | 5.551880 | -2.856398 |
| H | -0.239813 | 4.687260 | -3.642869 |
| O | -2.517131 | -1.739082 | 1.355592 |
| H | -2.432464 | -2.608375 | 1.788345 |
| C | 1.958428 | -3.785677 | 0.561668 |
| C | -4.629790 | 0.817766 | -1.654407 |
| C | -3.685053 | -0.138227 | -2.060278 |
| O | -3.416171 | -1.169373 | -1.334559 |
| Si | -3.867077 | -2.843764 | -1.347782 |
| C | -4.912333 | -3.002914 | -2.899377 |
| C | -4.893522 | -3.272912 | 0.157042 |
| C | -2.251232 | -3.754970 | -1.457805 |
| O | -2.942755 | 0.101251 | -3.112547 |
| C | -1.802843 | -0.716901 | -3.401823 |
| H | -5.839710 | -2.407370 | -2.816616 |
| H | -5.208685 | -4.056841 | -3.051131 |
| H | -4.374360 | -2.673806 | -3.805852 |
| H | -5.249429 | -2.374750 | 0.688545 |
| H | -4.327992 | -3.884771 | 0.879848 |
| H | -5.781268 | -3.853421 | -0.152384 |
| H | -2.378884 | -4.801248 | -1.130050 |
| H | -1.852574 | -3.764746 | -2.486306 |
| H | -1.495769 | -3.255797 | -0.824550 |
| H | -2.137858 | -1.667298 | -3.849182 |
| H | -1.183188 | -0.904321 | -2.506797 |
| H | -1.226386 | -0.147401 | -4.142179 |
| C | 1.505939 | 3.492068 | 0.647894 |
| C | 0.491530 | 2.966984 | 1.459371 |
| C | -0.743824 | 3.590707 | 1.545966 |
| C | -0.947707 | 4.767932 | 0.833899 |
| C | 0.055641 | 5.344050 | 0.060825 |
| C | 1.283211 | 4.695582 | -0.030704 |
| H | 0.647984 | 2.031817 | 1.995024 |
| H | -1.547408 | 3.160100 | 2.144491 |
| N | -2.274150 | 5.387530 | 0.854517 |
| H | -0.144128 | 6.268394 | -0.481472 |
| H | 2.072085 | 5.115090 | -0.661085 |
| C | 1.385494 | -3.502915 | 1.814406 |
| C | 0.159527 | -4.037810 | 2.171003 |
| C | -0.458182 | -4.928804 | 1.297635 |
| C | 0.158452 | -5.357040 | 0.125480 |
| C | 1.356682 | -4.760241 | -0.246711 |
| H | 1.867383 | -2.794664 | 2.486557 |
| H | -0.327566 | -3.748549 | 3.103243 |
| N | -1.834651 | -5.320637 | 1.556263 |
| H | -0.340636 | -6.077621 | -0.523301 |
| H | 1.790855 | -4.998341 | -1.220817 |
| O | -2.407525 | 6.470181 | 0.326964 |
| O | -3.182498 | 4.767464 | 1.375778 |
| O | -2.267855 | -6.322496 | 1.038642 |
| O | -2.505084 | -4.572861 | 2.260166 |
| C | 5.157000 | 2.656676 | 1.226960 |
| C | 5.197830 | 1.283014 | 0.852914 |
| C | 6.299627 | 3.264169 | 1.815521 |
| C | 7.436626 | 2.536355 | 2.064444 |
| H | 6.248666 | 4.324309 | 2.082668 |
| H | 8.309262 | 3.010959 | 2.521770 |
| C | 6.377157 | 0.548480 | 1.167638 |
| C | 7.462846 | 1.156943 | 1.751274 |
| H | 6.417609 | -0.520214 | 0.952801 |
| H | 8.352515 | 0.564584 | 1.983540 |
| C | 5.078323 | -1.289356 | -1.079306 |
| C | 5.112538 | -2.698950 | -1.291298 |
| C | 6.026652 | -0.482758 | -1.767501 |
| C | 6.977932 | -1.046730 | -2.583436 |
| H | 5.986471 | 0.601923 | -1.647331 |
| H | 7.691921 | -0.404737 | -3.107105 |
| C | 6.121316 | -3.254624 | -2.125962 |
| C | 7.038342 | -2.450412 | -2.756424 |
| H | 6.145005 | -4.339586 | -2.268128 |
| H | 7.805179 | -2.888311 | -3.401493 |
| C | -5.079828 | 1.839511 | -2.670662 |
| H | -4.261926 | 2.170986 | -3.325461 |
| H | -5.880720 | 1.414023 | -3.304875 |
| H | -5.503073 | 2.724752 | -2.165710 |
| C | -5.713121 | 0.354823 | -0.703967 |
| H | -6.489220 | -0.225839 | -1.238751 |
| H | -5.318260 | -0.265073 | 0.112716 |
| H | -6.216900 | 1.224275 | -0.247439 |
| Charge: | 0 |
| Multiplicity: | 1 |