| Title: | Mannich_S_initial_TS452_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490113 |
| 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_TS452_0 | |||
| C | -3.430853 | -3.081498 | 0.096385 |
| H | -4.118283 | -4.774500 | 1.209070 |
| C | -4.334525 | -3.751952 | 0.883853 |
| C | -4.886485 | -1.089470 | 0.102094 |
| C | -3.745149 | -1.751110 | -0.317563 |
| C | -3.999510 | 1.204162 | -0.061639 |
| C | -5.049847 | 0.335593 | -0.308199 |
| C | -5.126594 | 3.043172 | -1.126726 |
| C | -4.010338 | 2.564141 | -0.486819 |
| H | -5.157550 | 4.085853 | -1.458023 |
| O | -2.876306 | 0.745212 | 0.554107 |
| O | -2.853545 | -1.101819 | -1.111251 |
| P | -1.774076 | -0.056972 | -0.399412 |
| O | -1.210215 | 0.803514 | -1.466689 |
| O | -0.926752 | -0.820410 | 0.588300 |
| H | 3.763418 | -2.384475 | 0.285382 |
| H | 1.316034 | 0.339163 | 4.727109 |
| C | 1.921417 | -0.042709 | 3.900058 |
| C | 3.443617 | -0.999949 | 1.787879 |
| C | 1.288723 | -0.444743 | 2.729215 |
| C | 3.310983 | -0.124969 | 4.036795 |
| C | 4.067460 | -0.610845 | 2.976076 |
| C | 2.041433 | -0.945769 | 1.650191 |
| H | 0.204024 | -0.383741 | 2.610779 |
| H | 3.799434 | 0.176458 | 4.966307 |
| H | 5.150327 | -0.728849 | 3.078463 |
| N | 4.184838 | -1.552998 | 0.714594 |
| C | 5.344754 | -1.104792 | 0.290292 |
| H | 5.748512 | -0.242140 | 0.823323 |
| C | 6.279165 | -1.908798 | -0.491119 |
| C | 8.175589 | -3.397202 | -1.911984 |
| C | 7.624270 | -1.507535 | -0.520654 |
| C | 5.893597 | -3.072909 | -1.176837 |
| C | 6.840266 | -3.804775 | -1.885466 |
| C | 8.568288 | -2.248871 | -1.224076 |
| H | 7.929672 | -0.605635 | 0.017774 |
| H | 4.856509 | -3.417817 | -1.176545 |
| H | 6.528909 | -4.704517 | -2.422243 |
| H | 9.613525 | -1.928959 | -1.236112 |
| H | 8.914223 | -3.980289 | -2.469107 |
| O | 1.516026 | -1.367429 | 0.515633 |
| H | 0.505771 | -1.176814 | 0.477106 |
| C | -2.771309 | 3.368518 | -0.311061 |
| C | 4.903766 | 0.474172 | -1.659105 |
| C | 4.001634 | 1.236377 | -0.945270 |
| O | 4.319459 | 2.365022 | -0.352796 |
| Si | 4.675343 | 3.195843 | 1.098488 |
| C | 3.270356 | 3.054562 | 2.315621 |
| C | 4.941994 | 4.950734 | 0.538327 |
| C | 6.231095 | 2.426461 | 1.820498 |
| O | 2.739713 | 0.853706 | -0.932853 |
| C | 1.705508 | 1.681118 | -0.419098 |
| H | 3.586341 | 3.493655 | 3.280330 |
| H | 2.985500 | 2.007086 | 2.505823 |
| H | 2.384496 | 3.615913 | 1.976172 |
| H | 5.715766 | 5.013995 | -0.246260 |
| H | 5.254174 | 5.585041 | 1.387336 |
| H | 3.999946 | 5.364923 | 0.136938 |
| H | 6.031042 | 1.422823 | 2.234814 |
| H | 7.044162 | 2.351606 | 1.077464 |
| H | 6.598254 | 3.051549 | 2.655115 |
| H | 1.897145 | 2.736219 | -0.673330 |
| H | 1.631089 | 1.564207 | 0.674709 |
| H | 0.770787 | 1.341581 | -0.890780 |
| C | -2.070376 | -3.595376 | -0.208019 |
| C | -1.224044 | -3.945284 | 0.853391 |
| C | 0.132382 | -4.151079 | 0.644715 |
| C | 0.630730 | -4.026258 | -0.649202 |
| C | -0.199631 | -3.775039 | -1.739214 |
| C | -1.552176 | -3.565684 | -1.510553 |
| H | -1.618419 | -3.953959 | 1.872427 |
| H | 0.813142 | -4.336869 | 1.475555 |
| N | 2.070696 | -4.035802 | -0.858490 |
| H | 0.225187 | -3.689600 | -2.739701 |
| H | -2.202718 | -3.303786 | -2.346485 |
| C | -2.076618 | 3.814973 | -1.441383 |
| C | -0.851048 | 4.457546 | -1.316936 |
| C | -0.334965 | 4.666301 | -0.041831 |
| C | -1.015789 | 4.262654 | 1.105111 |
| C | -2.230619 | 3.604666 | 0.960315 |
| H | -2.473899 | 3.595592 | -2.434700 |
| H | -0.281711 | 4.770727 | -2.192549 |
| N | 0.981531 | 5.293259 | 0.097910 |
| H | -0.582597 | 4.448177 | 2.088675 |
| H | -2.758752 | 3.244529 | 1.845858 |
| O | 2.495531 | -3.959540 | -1.990748 |
| O | 2.794994 | -4.087333 | 0.125570 |
| O | 1.340181 | 5.626915 | 1.209234 |
| O | 1.654978 | 5.430758 | -0.904368 |
| C | -5.531384 | -3.129871 | 1.329181 |
| C | -5.795278 | -1.773003 | 0.975609 |
| C | -6.442256 | -3.820973 | 2.174829 |
| C | -7.553201 | -3.192562 | 2.680865 |
| H | -6.233410 | -4.865505 | 2.426280 |
| H | -8.244246 | -3.733306 | 3.333563 |
| C | -6.936721 | -1.141943 | 1.545577 |
| C | -7.791839 | -1.832230 | 2.371022 |
| H | -7.128897 | -0.089867 | 1.325578 |
| H | -8.661307 | -1.323442 | 2.796970 |
| C | -6.189555 | 0.825283 | -1.027828 |
| C | -6.235698 | 2.200127 | -1.405495 |
| C | -7.265245 | -0.016202 | -1.429058 |
| C | -8.344035 | 0.488262 | -2.115059 |
| H | -7.224799 | -1.081421 | -1.192806 |
| H | -9.156492 | -0.180390 | -2.413544 |
| C | -7.371401 | 2.694799 | -2.103769 |
| C | -8.408494 | 1.862778 | -2.446474 |
| H | -7.397839 | 3.754646 | -2.375483 |
| H | -9.274548 | 2.254016 | -2.987623 |
| C | 4.342435 | -0.569312 | -2.591401 |
| H | 5.145511 | -1.207070 | -2.996296 |
| H | 3.600932 | -1.216095 | -2.091404 |
| H | 3.821607 | -0.103769 | -3.450397 |
| C | 6.258733 | 1.052620 | -1.966834 |
| H | 6.965272 | 0.260889 | -2.267808 |
| H | 6.202555 | 1.771340 | -2.808335 |
| H | 6.693828 | 1.592786 | -1.109768 |
| Charge: | 0 |
| Multiplicity: | 1 |