| Title: | Mannich_S_initial_TS377_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490086 |
| 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_TS377_0 | |||
| C | -2.592247 | -3.534344 | 0.222702 |
| H | -3.157344 | -5.315597 | 1.261757 |
| C | -3.489369 | -4.351657 | 0.863653 |
| C | -4.342401 | -1.830505 | -0.094170 |
| C | -3.053452 | -2.285780 | -0.290138 |
| C | -3.908178 | 0.610377 | -0.104314 |
| C | -4.690778 | -0.450551 | -0.537724 |
| C | -5.440474 | 2.221434 | -1.034786 |
| C | -4.296183 | 1.969096 | -0.315760 |
| H | -5.755393 | 3.256660 | -1.199262 |
| O | -2.775183 | 0.377100 | 0.611522 |
| O | -2.166430 | -1.493892 | -0.952505 |
| P | -1.428924 | -0.271683 | -0.112994 |
| O | -0.838589 | 0.645687 | -1.127862 |
| O | -0.632405 | -0.854523 | 1.022256 |
| H | 4.132401 | -1.112120 | 1.337372 |
| H | 0.910558 | 3.560905 | 2.473941 |
| C | 1.649471 | 2.798538 | 2.211596 |
| C | 3.535581 | 0.861007 | 1.518721 |
| C | 1.250475 | 1.478371 | 2.033486 |
| C | 2.991462 | 3.156977 | 2.062173 |
| C | 3.929520 | 2.185207 | 1.728898 |
| C | 2.186908 | 0.490748 | 1.688019 |
| H | 0.205670 | 1.183291 | 2.149906 |
| H | 3.308316 | 4.190396 | 2.223198 |
| H | 4.981499 | 2.468234 | 1.642839 |
| N | 4.451878 | -0.159309 | 1.154091 |
| C | 5.614758 | 0.051904 | 0.531578 |
| H | 5.883773 | 1.104438 | 0.433293 |
| C | 6.751226 | -0.874366 | 0.645618 |
| C | 8.999739 | -2.536087 | 0.839129 |
| C | 8.045666 | -0.339130 | 0.553478 |
| C | 6.595980 | -2.252865 | 0.846100 |
| C | 7.715956 | -3.073755 | 0.939593 |
| C | 9.163117 | -1.163892 | 0.649579 |
| H | 8.179355 | 0.738748 | 0.422661 |
| H | 5.604323 | -2.706845 | 0.910313 |
| H | 7.579914 | -4.148095 | 1.089025 |
| H | 10.165236 | -0.731756 | 0.582694 |
| H | 9.875245 | -3.187232 | 0.913429 |
| O | 1.870619 | -0.791704 | 1.499840 |
| H | 0.869168 | -0.888372 | 1.353718 |
| C | -3.513454 | 3.080532 | 0.290571 |
| C | 5.475728 | -0.009846 | -1.757740 |
| C | 4.128254 | 0.329413 | -1.667335 |
| O | 3.728160 | 1.562083 | -1.556125 |
| Si | 2.950172 | 2.869317 | -2.373281 |
| C | 1.338485 | 3.181337 | -1.507759 |
| C | 2.786135 | 2.338298 | -4.160006 |
| C | 4.136688 | 4.297380 | -2.162249 |
| O | 3.246536 | -0.632258 | -1.536537 |
| C | 1.850877 | -0.329943 | -1.486369 |
| H | 1.534906 | 3.324724 | -0.430154 |
| H | 0.614990 | 2.352484 | -1.609188 |
| H | 0.872453 | 4.105095 | -1.897606 |
| H | 3.766919 | 2.065700 | -4.589102 |
| H | 2.370419 | 3.162449 | -4.767402 |
| H | 2.106748 | 1.474872 | -4.267581 |
| H | 3.707744 | 5.226224 | -2.579470 |
| H | 4.331582 | 4.472067 | -1.089073 |
| H | 5.100994 | 4.111496 | -2.666244 |
| H | 1.487467 | -0.053551 | -2.488173 |
| H | 1.642073 | 0.477941 | -0.777238 |
| H | 1.355643 | -1.246694 | -1.150096 |
| C | -1.131761 | -3.802606 | 0.190330 |
| C | -0.443188 | -3.880250 | 1.407428 |
| C | 0.944045 | -3.875580 | 1.442211 |
| C | 1.634235 | -3.828449 | 0.235891 |
| C | 0.981014 | -3.841849 | -0.994958 |
| C | -0.407265 | -3.817139 | -1.009122 |
| H | -1.006240 | -3.844273 | 2.342784 |
| H | 1.490790 | -3.848295 | 2.384574 |
| N | 3.085370 | -3.688020 | 0.258674 |
| H | 1.562236 | -3.822205 | -1.917665 |
| H | -0.937734 | -3.758713 | -1.961706 |
| C | -4.147226 | 3.987721 | 1.151841 |
| C | -3.434910 | 5.019648 | 1.756134 |
| C | -2.073841 | 5.130037 | 1.491671 |
| C | -1.423039 | 4.260168 | 0.622317 |
| C | -2.146325 | 3.238883 | 0.020299 |
| H | -5.211011 | 3.865902 | 1.373985 |
| H | -3.913771 | 5.722273 | 2.439179 |
| N | -1.297081 | 6.185674 | 2.155972 |
| H | -0.358277 | 4.384162 | 0.425107 |
| H | -1.639588 | 2.540624 | -0.651311 |
| O | 3.693301 | -3.813901 | -0.781960 |
| O | 3.613139 | -3.435574 | 1.328619 |
| O | -0.087475 | 6.149302 | 2.046536 |
| O | -1.904792 | 7.029189 | 2.777516 |
| C | -4.836020 | -3.950362 | 1.070206 |
| C | -5.261689 | -2.660294 | 0.634842 |
| C | -5.746658 | -4.791707 | 1.766503 |
| C | -7.020032 | -4.368088 | 2.055795 |
| H | -5.406876 | -5.783401 | 2.080946 |
| H | -7.710814 | -5.021829 | 2.595540 |
| C | -6.575195 | -2.238756 | 0.986228 |
| C | -7.429024 | -3.068965 | 1.672541 |
| H | -6.906374 | -1.235734 | 0.713081 |
| H | -8.432162 | -2.717884 | 1.930678 |
| C | -5.819516 | -0.177509 | -1.378975 |
| C | -6.201491 | 1.173776 | -1.615485 |
| C | -6.563936 | -1.208755 | -2.017485 |
| C | -7.642412 | -0.913240 | -2.816367 |
| H | -6.261944 | -2.248702 | -1.874494 |
| H | -8.194647 | -1.722697 | -3.302234 |
| C | -7.329177 | 1.448414 | -2.436915 |
| C | -8.039818 | 0.429878 | -3.022597 |
| H | -7.615339 | 2.491717 | -2.602480 |
| H | -8.902615 | 0.652245 | -3.656705 |
| C | 5.832815 | -1.418588 | -2.160151 |
| H | 6.886904 | -1.634090 | -1.918631 |
| H | 5.203259 | -2.171842 | -1.662460 |
| H | 5.712244 | -1.549173 | -3.253243 |
| C | 6.449152 | 1.071431 | -2.152331 |
| H | 6.468375 | 1.209728 | -3.251099 |
| H | 6.204035 | 2.046183 | -1.699158 |
| H | 7.473681 | 0.792551 | -1.851537 |
| Charge: | 0 |
| Multiplicity: | 1 |