| Title: | Mannich_S_second_TS123 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490195 |
| 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_second_TS123 | |||
| C | 3.092215 | 2.494643 | 1.147447 |
| H | 4.273805 | 4.103051 | 1.915331 |
| C | 4.272974 | 3.075525 | 1.538643 |
| C | 4.305933 | 0.450232 | 0.477953 |
| C | 3.127183 | 1.158918 | 0.643834 |
| C | 3.345408 | -1.811111 | 0.134357 |
| C | 4.259437 | -0.850127 | -0.255592 |
| C | 3.907311 | -3.267134 | -1.690770 |
| C | 3.116444 | -3.014937 | -0.597536 |
| H | 3.760123 | -4.186712 | -2.265676 |
| O | 2.583164 | -1.590849 | 1.242108 |
| O | 1.946917 | 0.610336 | 0.251285 |
| P | 1.260531 | -0.625011 | 1.129167 |
| O | 0.256396 | -1.185157 | 0.129928 |
| O | 0.840405 | -0.239050 | 2.493670 |
| H | -1.081240 | -0.085376 | 0.088908 |
| H | -4.639153 | -1.245453 | 4.566671 |
| C | -4.098761 | -0.913333 | 3.675817 |
| C | -2.709022 | -0.090294 | 1.393204 |
| C | -3.262382 | -1.801271 | 3.009654 |
| C | -4.227238 | 0.402287 | 3.224427 |
| C | -3.524028 | 0.806874 | 2.093927 |
| C | -2.546832 | -1.411932 | 1.869129 |
| H | -3.135974 | -2.833688 | 3.345232 |
| H | -4.853220 | 1.119405 | 3.761387 |
| H | -3.570411 | 1.849356 | 1.764409 |
| N | -2.016779 | 0.335612 | 0.234530 |
| C | -2.507775 | 1.165281 | -0.681314 |
| H | -3.475717 | 1.611198 | -0.446787 |
| C | -1.623336 | 1.990756 | -1.519349 |
| C | -0.004630 | 3.665310 | -3.069991 |
| C | -2.142572 | 3.170729 | -2.071161 |
| C | -0.279390 | 1.660848 | -1.745107 |
| C | 0.520700 | 2.496037 | -2.518011 |
| C | -1.337804 | 4.005894 | -2.840302 |
| H | -3.180532 | 3.451277 | -1.870341 |
| H | 0.159990 | 0.757052 | -1.318799 |
| H | 1.569258 | 2.230109 | -2.675946 |
| H | -1.751568 | 4.931931 | -3.247566 |
| H | 0.631769 | 4.321552 | -3.670734 |
| O | -1.817473 | -2.341758 | 1.247499 |
| H | -1.027352 | -1.976454 | 0.756787 |
| C | 1.926485 | -3.833750 | -0.242979 |
| C | -3.341468 | -0.089305 | -2.393507 |
| C | -4.223490 | -0.777121 | -1.566661 |
| O | -5.457398 | -0.423442 | -1.346033 |
| Si | -6.684921 | 0.544560 | -0.643282 |
| C | -8.053427 | 0.469742 | -1.910903 |
| C | -6.092671 | 2.301048 | -0.392359 |
| C | -7.158046 | -0.259200 | 0.971680 |
| O | -3.796757 | -1.879042 | -0.994312 |
| C | -4.652545 | -2.639230 | -0.151191 |
| H | -8.363838 | -0.572982 | -2.098139 |
| H | -7.728821 | 0.906049 | -2.871838 |
| H | -8.939687 | 1.030810 | -1.564111 |
| H | -5.700679 | 2.755309 | -1.318362 |
| H | -5.326785 | 2.398382 | 0.394153 |
| H | -6.957072 | 2.912750 | -0.072813 |
| H | -7.987780 | 0.297679 | 1.444408 |
| H | -7.493307 | -1.299988 | 0.819778 |
| H | -6.309635 | -0.265595 | 1.678987 |
| H | -4.086064 | -3.543733 | 0.102844 |
| H | -5.577863 | -2.902457 | -0.688821 |
| H | -4.892023 | -2.073990 | 0.762780 |
| C | 1.784317 | 3.209244 | 1.144607 |
| C | 0.704495 | 2.714034 | 1.890641 |
| C | -0.566045 | 3.248630 | 1.734064 |
| C | -0.744471 | 4.309568 | 0.850511 |
| C | 0.322791 | 4.882718 | 0.166821 |
| C | 1.587601 | 4.320373 | 0.315564 |
| H | 0.840807 | 1.851363 | 2.547084 |
| H | -1.414063 | 2.826615 | 2.274886 |
| N | -2.099400 | 4.792745 | 0.581899 |
| H | 0.146650 | 5.720395 | -0.508365 |
| H | 2.425084 | 4.715464 | -0.266166 |
| C | 0.927901 | -4.020775 | -1.207557 |
| C | -0.307765 | -4.554900 | -0.861794 |
| C | -0.529930 | -4.910745 | 0.463175 |
| C | 0.462585 | -4.801015 | 1.431292 |
| C | 1.693126 | -4.268842 | 1.069169 |
| H | 1.092700 | -3.661671 | -2.226681 |
| H | -1.115591 | -4.643712 | -1.588430 |
| N | -1.874783 | -5.330931 | 0.869981 |
| H | 0.248047 | -5.089037 | 2.460543 |
| H | 2.462616 | -4.131510 | 1.830859 |
| O | -2.228560 | 5.827581 | -0.032681 |
| O | -3.032511 | 4.107182 | 0.963315 |
| O | -2.064322 | -5.583628 | 2.038018 |
| O | -2.730680 | -5.394358 | 0.008231 |
| C | 5.495601 | 2.350111 | 1.511478 |
| C | 5.516306 | 1.021567 | 0.993996 |
| C | 6.699051 | 2.922747 | 2.006689 |
| C | 7.871153 | 2.207022 | 2.015044 |
| H | 6.671534 | 3.945828 | 2.394283 |
| H | 8.788865 | 2.656386 | 2.404582 |
| C | 6.741470 | 0.300053 | 1.036884 |
| C | 7.886098 | 0.876125 | 1.533662 |
| H | 6.762553 | -0.731277 | 0.677293 |
| H | 8.814462 | 0.298787 | 1.563884 |
| C | 5.034097 | -1.090620 | -1.442888 |
| C | 4.883752 | -2.332768 | -2.129074 |
| C | 5.918283 | -0.124598 | -2.001004 |
| C | 6.650515 | -0.398430 | -3.131866 |
| H | 6.011901 | 0.853001 | -1.525673 |
| H | 7.322148 | 0.363270 | -3.538056 |
| C | 5.666271 | -2.592209 | -3.287648 |
| C | 6.538746 | -1.652133 | -3.777606 |
| H | 5.549278 | -3.556418 | -3.791956 |
| H | 7.132659 | -1.861913 | -4.671548 |
| C | -2.090398 | -0.829743 | -2.804238 |
| H | -1.535426 | -1.220607 | -1.934091 |
| H | -2.332254 | -1.695409 | -3.449706 |
| H | -1.419728 | -0.164644 | -3.371779 |
| C | -3.927828 | 0.884683 | -3.385258 |
| H | -4.423586 | 0.348154 | -4.217474 |
| H | -4.675568 | 1.556566 | -2.933879 |
| H | -3.136982 | 1.513173 | -3.824759 |
| Charge: | 0 |
| Multiplicity: | 1 |