| Title: | Mannich_R_initial_TS357_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490400 |
| 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_TS357_0 | |||
| C | 1.944518 | 3.138280 | -0.139317 |
| H | 2.435224 | 5.042775 | 0.696614 |
| C | 2.777293 | 4.020690 | 0.507408 |
| C | 3.677818 | 1.398244 | 0.004553 |
| C | 2.418715 | 1.818394 | -0.386076 |
| C | 3.250909 | -1.019396 | 0.208517 |
| C | 4.073675 | -0.012893 | -0.260607 |
| C | 4.687143 | -2.735462 | -0.664028 |
| C | 3.540543 | -2.400919 | 0.017385 |
| H | 4.941253 | -3.790073 | -0.808954 |
| O | 2.093659 | -0.683049 | 0.851011 |
| O | 1.578488 | 0.933742 | -1.002128 |
| P | 0.817257 | -0.216130 | -0.087245 |
| O | 0.358969 | -1.298073 | -0.996657 |
| O | -0.145255 | 0.459861 | 0.859797 |
| H | -1.781040 | 0.338505 | 1.387702 |
| H | -3.254933 | 5.306104 | 4.109782 |
| C | -3.156978 | 4.351591 | 3.585504 |
| C | -2.874885 | 1.893598 | 2.248471 |
| C | -1.930449 | 3.699494 | 3.556791 |
| C | -4.252652 | 3.785501 | 2.935634 |
| C | -4.101898 | 2.566780 | 2.283471 |
| C | -1.752727 | 2.480127 | 2.887392 |
| H | -1.053069 | 4.117747 | 4.056920 |
| H | -5.222244 | 4.288421 | 2.926262 |
| H | -4.966240 | 2.136868 | 1.777224 |
| N | -2.741771 | 0.620538 | 1.643674 |
| C | -3.743874 | -0.213887 | 1.340072 |
| H | -4.709622 | 0.050598 | 1.778847 |
| C | -3.484614 | -1.670434 | 1.278362 |
| C | -3.068885 | -4.446342 | 1.229623 |
| C | -4.483749 | -2.549220 | 1.721421 |
| C | -2.280313 | -2.197960 | 0.794625 |
| C | -2.082400 | -3.575139 | 0.763376 |
| C | -4.272369 | -3.926601 | 1.709235 |
| H | -5.431664 | -2.149147 | 2.094657 |
| H | -1.495873 | -1.553964 | 0.395646 |
| H | -1.143477 | -3.956052 | 0.354999 |
| H | -5.052394 | -4.598580 | 2.077795 |
| H | -2.899542 | -5.527168 | 1.214660 |
| O | -0.529340 | 1.943422 | 2.933149 |
| H | -0.294294 | 1.363244 | 2.159045 |
| C | 2.600524 | -3.436725 | 0.515026 |
| C | -4.509611 | 0.330917 | -0.634235 |
| C | -4.207163 | -0.863129 | -1.302673 |
| O | -3.050564 | -1.107593 | -1.819719 |
| Si | -2.238360 | -1.118531 | -3.361467 |
| C | -1.182141 | 0.404990 | -3.484235 |
| C | -3.622837 | -1.041128 | -4.627959 |
| C | -1.275675 | -2.706411 | -3.362311 |
| O | -5.108458 | -1.822605 | -1.305468 |
| C | -4.760082 | -3.137983 | -1.718187 |
| H | -1.789234 | 1.321879 | -3.409951 |
| H | -0.662114 | 0.414182 | -4.459958 |
| H | -0.417439 | 0.410753 | -2.691404 |
| H | -3.191414 | -0.946730 | -5.641220 |
| H | -4.260726 | -0.153924 | -4.461299 |
| H | -4.269648 | -1.935202 | -4.628300 |
| H | -0.534508 | -2.644293 | -2.544849 |
| H | -0.735119 | -2.833777 | -4.317481 |
| H | -1.921967 | -3.587829 | -3.209945 |
| H | -5.581475 | -3.781282 | -1.377167 |
| H | -3.815409 | -3.457325 | -1.253799 |
| H | -4.681942 | -3.188443 | -2.815951 |
| C | 0.570786 | 3.539348 | -0.536607 |
| C | -0.299569 | 4.066222 | 0.425369 |
| C | -1.592807 | 4.452237 | 0.088186 |
| C | -1.996982 | 4.324715 | -1.235593 |
| C | -1.150526 | 3.820019 | -2.219358 |
| C | 0.128586 | 3.415679 | -1.861500 |
| H | 0.030160 | 4.134573 | 1.464311 |
| H | -2.288136 | 4.825786 | 0.842554 |
| N | -3.370394 | 4.691877 | -1.603910 |
| H | -1.505334 | 3.744157 | -3.247519 |
| H | 0.796185 | 2.999267 | -2.618933 |
| C | 2.149721 | -4.443358 | -0.349509 |
| C | 1.245990 | -5.406204 | 0.084657 |
| C | 0.803494 | -5.357479 | 1.402480 |
| C | 1.245507 | -4.383708 | 2.292751 |
| C | 2.139891 | -3.422309 | 1.839932 |
| H | 2.483413 | -4.446290 | -1.390242 |
| H | 0.862423 | -6.174151 | -0.587893 |
| N | -0.218450 | -6.313184 | 1.846468 |
| H | 0.870211 | -4.376344 | 3.316597 |
| H | 2.476239 | -2.638504 | 2.521084 |
| O | -4.099709 | 5.108050 | -0.729220 |
| O | -3.703858 | 4.541544 | -2.761644 |
| O | -0.761871 | -6.988972 | 0.994158 |
| O | -0.480750 | -6.355767 | 3.027221 |
| C | 4.067006 | 3.637079 | 0.955974 |
| C | 4.520349 | 2.305951 | 0.727183 |
| C | 4.900112 | 4.549600 | 1.659989 |
| C | 6.122568 | 4.157025 | 2.145497 |
| H | 4.541832 | 5.571467 | 1.817777 |
| H | 6.753656 | 4.864889 | 2.689951 |
| C | 5.779769 | 1.923072 | 1.269046 |
| H | 6.125905 | 0.895311 | 1.143680 |
| C | 6.558184 | 2.823477 | 1.955899 |
| H | 7.520500 | 2.504257 | 2.365954 |
| C | 5.234979 | -0.366881 | -1.022241 |
| C | 5.549934 | -1.745088 | -1.202036 |
| C | 6.071575 | 0.602188 | -1.643429 |
| C | 7.178180 | 0.223129 | -2.364840 |
| H | 5.822396 | 1.661119 | -1.548656 |
| H | 7.804746 | 0.985701 | -2.835996 |
| C | 6.709115 | -2.105487 | -1.942980 |
| C | 7.510860 | -1.145358 | -2.508954 |
| H | 6.945933 | -3.167222 | -2.062426 |
| H | 8.397614 | -1.433702 | -3.080227 |
| C | -5.975779 | 0.587580 | -0.356465 |
| H | -6.532759 | 0.781581 | -1.291933 |
| H | -6.457627 | -0.272064 | 0.137988 |
| H | -6.106644 | 1.477079 | 0.280034 |
| C | -3.632622 | 1.509622 | -0.979523 |
| H | -3.877239 | 2.369328 | -0.339004 |
| H | -2.562833 | 1.282494 | -0.836465 |
| H | -3.778110 | 1.831637 | -2.028299 |
| Charge: | 0 |
| Multiplicity: | 1 |