| Title: | Mannich_S_initial_TS254_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490034 |
| 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_TS254_0 | |||
| C | -2.929502 | -2.318639 | 1.348699 |
| H | -4.393126 | -3.746044 | 1.972742 |
| C | -4.208190 | -2.712537 | 1.663870 |
| C | -3.769741 | -0.070045 | 0.773448 |
| C | -2.726214 | -0.964905 | 0.940211 |
| C | -2.472029 | 2.042321 | 0.626780 |
| C | -3.485652 | 1.244969 | 0.126997 |
| C | -2.756558 | 3.679594 | -1.108823 |
| C | -2.051815 | 3.249111 | -0.010384 |
| H | -2.467943 | 4.612180 | -1.603798 |
| O | -1.819105 | 1.651798 | 1.755543 |
| O | -1.457186 | -0.566992 | 0.645439 |
| P | -0.679534 | 0.466643 | 1.697301 |
| O | 0.511583 | 0.925149 | 0.867225 |
| O | -0.506715 | -0.097846 | 3.051626 |
| H | 1.842673 | -0.262825 | 0.910633 |
| H | 6.278579 | 1.089662 | 4.510107 |
| C | 5.552377 | 0.722909 | 3.779444 |
| C | 3.698385 | -0.179618 | 1.889317 |
| C | 4.513560 | 1.548801 | 3.372202 |
| C | 5.658043 | -0.574692 | 3.271645 |
| C | 4.725908 | -1.017746 | 2.341856 |
| C | 3.564701 | 1.114784 | 2.436000 |
| H | 4.407139 | 2.567538 | 3.753150 |
| H | 6.452510 | -1.244564 | 3.609888 |
| H | 4.778988 | -2.042942 | 1.963600 |
| N | 2.802665 | -0.639875 | 0.889330 |
| C | 3.194398 | -1.312066 | -0.204991 |
| H | 4.209407 | -1.712133 | -0.147263 |
| C | 2.244781 | -2.189593 | -0.924755 |
| C | 0.534947 | -3.875312 | -2.363216 |
| C | 2.731878 | -3.370679 | -1.500555 |
| C | 0.888340 | -1.873453 | -1.056887 |
| C | 0.041522 | -2.709058 | -1.777261 |
| C | 1.880190 | -4.212991 | -2.212398 |
| H | 3.784100 | -3.642058 | -1.377954 |
| H | 0.480459 | -0.972823 | -0.596539 |
| H | -1.018965 | -2.454588 | -1.857383 |
| H | 2.265263 | -5.145035 | -2.633911 |
| H | -0.136594 | -4.540047 | -2.913982 |
| O | 2.620942 | 1.993956 | 2.076490 |
| H | 1.829866 | 1.611528 | 1.612484 |
| C | -0.770937 | 3.878537 | 0.401964 |
| C | 3.852884 | 0.180530 | -1.595933 |
| C | 3.276135 | -0.345464 | -2.760679 |
| O | 2.084659 | -0.094257 | -3.184016 |
| Si | 0.796431 | 0.981896 | -3.620257 |
| C | 1.557364 | 2.659751 | -3.941161 |
| C | -0.506766 | 1.007924 | -2.300667 |
| C | 0.158322 | 0.203988 | -5.195241 |
| O | 3.942182 | -1.264421 | -3.433118 |
| C | 3.320305 | -1.907195 | -4.536985 |
| H | 1.872394 | 3.154118 | -3.008225 |
| H | 0.812176 | 3.310319 | -4.434923 |
| H | 2.434040 | 2.590344 | -4.609177 |
| H | -1.264642 | 1.768157 | -2.569234 |
| H | -0.116233 | 1.256765 | -1.298117 |
| H | -1.031256 | 0.041232 | -2.225350 |
| H | 0.913662 | 0.213022 | -6.000507 |
| H | -0.140581 | -0.843364 | -5.011435 |
| H | -0.732247 | 0.747517 | -5.559152 |
| H | 4.028902 | -2.679757 | -4.863184 |
| H | 3.148274 | -1.187393 | -5.354042 |
| H | 2.367506 | -2.369960 | -4.236529 |
| C | -1.790825 | -3.278585 | 1.308438 |
| C | -0.587550 | -3.021214 | 1.982353 |
| C | 0.516174 | -3.844427 | 1.795194 |
| C | 0.401792 | -4.947412 | 0.955561 |
| C | -0.801430 | -5.276974 | 0.341093 |
| C | -1.893305 | -4.434003 | 0.520087 |
| H | -0.501856 | -2.147489 | 2.634482 |
| H | 1.468424 | -3.624014 | 2.278990 |
| N | 1.594725 | -5.753579 | 0.667967 |
| H | -0.858227 | -6.157073 | -0.300009 |
| H | -2.830127 | -4.649391 | -0.001867 |
| C | -0.444525 | 4.122262 | 1.743651 |
| C | 0.844015 | 4.496847 | 2.102512 |
| C | 1.806490 | 4.627957 | 1.108146 |
| C | 1.497868 | 4.469273 | -0.236250 |
| C | 0.202972 | 4.103222 | -0.581327 |
| H | -1.192635 | 3.965436 | 2.521859 |
| H | 1.127271 | 4.635262 | 3.145887 |
| N | 3.203492 | 4.867610 | 1.491490 |
| H | 2.280107 | 4.591056 | -0.986603 |
| H | -0.041714 | 3.918275 | -1.630580 |
| O | 1.466368 | -6.711763 | -0.065482 |
| O | 2.646184 | -5.404180 | 1.161538 |
| O | 4.044188 | 4.792662 | 0.619595 |
| O | 3.435408 | 5.120291 | 2.652582 |
| C | -5.296185 | -1.799333 | 1.641322 |
| C | -5.081133 | -0.461252 | 1.200914 |
| C | -6.597173 | -2.195123 | 2.056670 |
| C | -7.639830 | -1.301423 | 2.058115 |
| H | -6.750584 | -3.226922 | 2.387439 |
| H | -8.634701 | -1.615431 | 2.385855 |
| C | -6.176913 | 0.445041 | 1.232844 |
| C | -7.420897 | 0.036220 | 1.650224 |
| H | -6.017737 | 1.483327 | 0.932970 |
| H | -8.246804 | 0.752674 | 1.675251 |
| C | -4.149974 | 1.654484 | -1.079072 |
| C | -3.812117 | 2.910598 | -1.663942 |
| C | -5.108469 | 0.842945 | -1.749720 |
| C | -5.729118 | 1.276214 | -2.897127 |
| H | -5.349019 | -0.142903 | -1.348641 |
| H | -6.460706 | 0.631336 | -3.392180 |
| C | -4.484690 | 3.339618 | -2.841583 |
| C | -5.428279 | 2.545850 | -3.445196 |
| H | -4.225784 | 4.314703 | -3.266034 |
| H | -5.937221 | 2.884336 | -4.352010 |
| C | 5.354906 | 0.055554 | -1.436415 |
| H | 5.878876 | 0.829083 | -2.028822 |
| H | 5.635698 | 0.206970 | -0.380387 |
| H | 5.729419 | -0.927559 | -1.762522 |
| C | 3.251552 | 1.456496 | -1.061754 |
| H | 3.664627 | 1.702655 | -0.074535 |
| H | 3.504471 | 2.309145 | -1.717744 |
| H | 2.157015 | 1.406819 | -0.946065 |
| Charge: | 0 |
| Multiplicity: | 1 |