| Title: | Mannich_R_initial_TS15_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490249 |
| 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_TS15_0 | |||
| C | 3.178528 | 2.662177 | -0.125044 |
| H | 4.004295 | 4.391341 | 0.822806 |
| C | 4.131223 | 3.325009 | 0.611210 |
| C | 4.454193 | 0.562033 | 0.122160 |
| C | 3.387735 | 1.276650 | -0.394998 |
| C | 3.366457 | -1.651190 | 0.200847 |
| C | 4.490235 | -0.910162 | -0.119610 |
| C | 4.353932 | -3.706117 | -0.563689 |
| C | 3.272527 | -3.053961 | -0.027197 |
| H | 4.304613 | -4.783996 | -0.746197 |
| O | 2.264326 | -1.028725 | 0.713585 |
| O | 2.458542 | 0.617834 | -1.144054 |
| P | 1.286209 | -0.217502 | -0.338440 |
| O | 0.642674 | -1.139968 | -1.332912 |
| O | 0.440968 | 0.709523 | 0.478829 |
| H | -1.107071 | 1.281355 | -0.344063 |
| H | -4.085688 | 1.504374 | -5.438931 |
| C | -3.688839 | 1.475155 | -4.420556 |
| C | -2.640101 | 1.389419 | -1.808636 |
| C | -2.390169 | 1.036288 | -4.191344 |
| C | -4.463927 | 1.902125 | -3.343962 |
| C | -3.935328 | 1.866645 | -2.058751 |
| C | -1.840710 | 0.987687 | -2.904023 |
| H | -1.743474 | 0.718146 | -5.012747 |
| H | -5.470560 | 2.297947 | -3.501787 |
| H | -4.528679 | 2.279759 | -1.240798 |
| N | -2.128898 | 1.353054 | -0.490037 |
| C | -2.930101 | 1.221914 | 0.587962 |
| H | -3.985187 | 1.288351 | 0.322535 |
| C | -2.649794 | 1.859744 | 1.895031 |
| C | -2.309505 | 3.124137 | 4.375624 |
| C | -3.756818 | 2.302840 | 2.633046 |
| C | -1.363522 | 2.063393 | 2.412330 |
| C | -1.202269 | 2.689777 | 3.645517 |
| C | -3.592125 | 2.932691 | 3.863476 |
| H | -4.764759 | 2.180771 | 2.223880 |
| H | -0.491282 | 1.717393 | 1.852600 |
| H | -0.193129 | 2.837719 | 4.040954 |
| H | -4.466697 | 3.283934 | 4.418228 |
| H | -2.172664 | 3.617478 | 5.342358 |
| O | -0.543951 | 0.660522 | -2.795826 |
| H | -0.283237 | -0.125487 | -2.233826 |
| C | 1.958272 | -3.698769 | 0.239374 |
| C | -2.940656 | -0.864709 | 1.035420 |
| C | -4.299732 | -0.837024 | 1.357582 |
| O | -5.266774 | -0.838963 | 0.482438 |
| Si | -6.072106 | -1.981783 | -0.556125 |
| C | -5.894555 | -3.647033 | 0.264000 |
| C | -5.363116 | -1.892494 | -2.279106 |
| C | -7.827805 | -1.341213 | -0.525997 |
| O | -4.650194 | -0.641771 | 2.613461 |
| C | -6.012861 | -0.450014 | 2.948584 |
| H | -4.848403 | -3.998424 | 0.314458 |
| H | -6.460605 | -4.404639 | -0.308466 |
| H | -6.302831 | -3.635006 | 1.290414 |
| H | -6.103792 | -2.295584 | -2.994414 |
| H | -4.438000 | -2.481957 | -2.385650 |
| H | -5.145256 | -0.849096 | -2.572814 |
| H | -8.481956 | -1.969369 | -1.156922 |
| H | -7.875153 | -0.309533 | -0.917510 |
| H | -8.244233 | -1.340456 | 0.496374 |
| H | -6.019382 | -0.189972 | 4.015335 |
| H | -6.586766 | -1.377894 | 2.788093 |
| H | -6.460601 | 0.364433 | 2.357248 |
| C | 1.887245 | 3.293548 | -0.510864 |
| C | 1.102534 | 3.887526 | 0.488803 |
| C | -0.189103 | 4.322784 | 0.221630 |
| C | -0.677783 | 4.191222 | -1.073970 |
| C | 0.096064 | 3.666902 | -2.103219 |
| C | 1.375165 | 3.207029 | -1.811655 |
| H | 1.484315 | 3.936569 | 1.512022 |
| H | -0.831307 | 4.722516 | 1.007352 |
| N | -2.069703 | 4.563097 | -1.350496 |
| H | -0.323059 | 3.577360 | -3.105633 |
| H | 1.961122 | 2.730878 | -2.599065 |
| C | 1.176722 | -4.138517 | -0.834144 |
| C | -0.136050 | -4.548725 | -0.635022 |
| C | -0.653717 | -4.522810 | 0.655897 |
| C | 0.119469 | -4.151193 | 1.754134 |
| C | 1.425778 | -3.736254 | 1.535323 |
| H | 1.577171 | -4.080219 | -1.848380 |
| H | -0.772552 | -4.838351 | -1.471178 |
| N | -2.073346 | -4.819226 | 0.856056 |
| H | -0.314581 | -4.157911 | 2.754293 |
| H | 2.030680 | -3.390434 | 2.376636 |
| O | -2.827116 | 4.648598 | -0.403293 |
| O | -2.387345 | 4.747210 | -2.504289 |
| O | -2.737527 | -5.103820 | -0.123133 |
| O | -2.525962 | -4.729933 | 1.978326 |
| C | 5.260125 | 2.651469 | 1.148938 |
| C | 5.407162 | 1.247450 | 0.945755 |
| C | 6.215613 | 3.345802 | 1.941058 |
| C | 7.256553 | 2.679282 | 2.538884 |
| H | 6.098021 | 4.425529 | 2.075791 |
| H | 7.983050 | 3.223534 | 3.148761 |
| C | 6.475990 | 0.581717 | 1.609137 |
| H | 6.576370 | -0.500614 | 1.506904 |
| C | 7.375961 | 1.277910 | 2.380254 |
| H | 8.188266 | 0.742658 | 2.880177 |
| C | 5.595516 | -1.585666 | -0.736017 |
| C | 5.531903 | -2.998210 | -0.926419 |
| C | 6.744914 | -0.895105 | -1.213050 |
| C | 7.788153 | -1.572383 | -1.797470 |
| H | 6.790231 | 0.191736 | -1.118148 |
| H | 8.658898 | -1.017943 | -2.158732 |
| C | 6.633171 | -3.671785 | -1.522721 |
| C | 7.741438 | -2.979322 | -1.943956 |
| H | 6.575446 | -4.757043 | -1.651568 |
| H | 8.579939 | -3.508121 | -2.405663 |
| C | -1.948484 | -1.093954 | 2.149678 |
| H | -0.956573 | -0.724659 | 1.842574 |
| H | -2.241461 | -0.592999 | 3.083473 |
| H | -1.871983 | -2.178791 | 2.349121 |
| C | -2.561302 | -1.455020 | -0.300192 |
| H | -2.718713 | -2.549069 | -0.305839 |
| H | -3.140680 | -1.029550 | -1.130663 |
| H | -1.493014 | -1.282484 | -0.507174 |
| Charge: | 0 |
| Multiplicity: | 1 |