| Title: | Mannich_R_second_TS26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490458 |
| 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_second_TS26 | |||
| C | 2.405007 | 2.961370 | -0.242566 |
| H | 3.104931 | 4.427589 | 1.150678 |
| C | 3.196592 | 3.396719 | 0.797078 |
| C | 3.488121 | 0.754667 | -0.110400 |
| C | 2.588921 | 1.622882 | -0.703054 |
| C | 2.427143 | -1.397494 | -0.654763 |
| C | 3.581407 | -0.640621 | -0.617723 |
| C | 3.604477 | -3.335157 | -1.447885 |
| C | 2.423739 | -2.767709 | -1.033700 |
| H | 3.626002 | -4.391614 | -1.732893 |
| O | 1.236681 | -0.816520 | -0.336988 |
| O | 1.836748 | 1.176097 | -1.751176 |
| P | 0.544965 | 0.184686 | -1.474670 |
| O | 0.174447 | -0.523283 | -2.715288 |
| O | -0.486498 | 0.943350 | -0.647293 |
| H | -1.142512 | -0.153051 | 0.575166 |
| H | 2.637863 | 0.229740 | 4.956370 |
| C | 1.816625 | 0.047086 | 4.258179 |
| C | -0.258970 | -0.403112 | 2.434760 |
| C | 1.410905 | 1.059513 | 3.394290 |
| C | 1.187821 | -1.197211 | 4.216798 |
| C | 0.164230 | -1.417384 | 3.298503 |
| C | 0.373998 | 0.859533 | 2.478874 |
| H | 1.895523 | 2.038627 | 3.402723 |
| H | 1.506288 | -2.005384 | 4.880205 |
| H | -0.303618 | -2.404438 | 3.235194 |
| N | -1.271275 | -0.641763 | 1.475488 |
| C | -2.347744 | -1.416030 | 1.639234 |
| H | -2.395746 | -1.952769 | 2.591601 |
| C | -2.915899 | -2.137150 | 0.477954 |
| C | -3.954863 | -3.600757 | -1.678096 |
| C | -3.805290 | -3.197989 | 0.698084 |
| C | -2.551930 | -1.820146 | -0.839090 |
| C | -3.060895 | -2.553918 | -1.906056 |
| C | -4.330541 | -3.917521 | -0.371661 |
| H | -4.068690 | -3.485929 | 1.719337 |
| H | -1.860423 | -1.007789 | -1.063520 |
| H | -2.729892 | -2.305734 | -2.917817 |
| H | -4.999171 | -4.760790 | -0.181272 |
| H | -4.339706 | -4.191314 | -2.513783 |
| O | -0.017137 | 1.897329 | 1.715368 |
| H | -0.204771 | 1.621896 | 0.771124 |
| C | 1.179789 | -3.568390 | -0.908267 |
| C | -3.936792 | -0.143318 | 2.428638 |
| C | -4.379491 | 0.175882 | 1.141453 |
| O | -3.731245 | 0.976297 | 0.355724 |
| Si | -3.855144 | 2.606785 | -0.252879 |
| C | -3.019466 | 2.524950 | -1.906151 |
| C | -3.045172 | 3.709116 | 1.005463 |
| C | -5.687276 | 2.987381 | -0.369194 |
| O | -5.414907 | -0.483089 | 0.660084 |
| C | -5.722626 | -0.514938 | -0.727418 |
| H | -3.070378 | 3.496351 | -2.429090 |
| H | -3.505045 | 1.772377 | -2.552727 |
| H | -1.963411 | 2.229462 | -1.775656 |
| H | -3.069116 | 4.749371 | 0.633629 |
| H | -1.994605 | 3.420769 | 1.181804 |
| H | -3.584672 | 3.677657 | 1.968154 |
| H | -5.818162 | 4.065610 | -0.575470 |
| H | -6.216500 | 2.765545 | 0.575215 |
| H | -6.180730 | 2.433622 | -1.185809 |
| H | -6.617072 | 0.102606 | -0.903950 |
| H | -5.934366 | -1.564440 | -0.978659 |
| H | -4.879428 | -0.156689 | -1.333994 |
| C | 1.323199 | 3.825299 | -0.778556 |
| C | 0.590903 | 4.617209 | 0.119635 |
| C | -0.476952 | 5.392270 | -0.309438 |
| C | -0.835454 | 5.349602 | -1.651574 |
| C | -0.110406 | 4.605318 | -2.578120 |
| C | 0.971767 | 3.853439 | -2.138376 |
| H | 0.823602 | 4.580975 | 1.185365 |
| H | -1.053935 | 5.995611 | 0.390845 |
| N | -2.043558 | 6.058075 | -2.085415 |
| H | -0.410242 | 4.605187 | -3.626591 |
| H | 1.532947 | 3.256770 | -2.857410 |
| C | 0.642104 | -4.251518 | -2.004404 |
| C | -0.468050 | -5.076370 | -1.850682 |
| C | -1.028754 | -5.214794 | -0.585674 |
| C | -0.531673 | -4.526756 | 0.517792 |
| C | 0.564841 | -3.693702 | 0.346149 |
| H | 1.094739 | -4.123721 | -2.990666 |
| H | -0.899859 | -5.615143 | -2.694644 |
| N | -2.175298 | -6.111729 | -0.405790 |
| H | -1.003725 | -4.660927 | 1.491788 |
| H | 0.972291 | -3.144276 | 1.198850 |
| O | -2.724458 | 6.591600 | -1.231121 |
| O | -2.312641 | 6.050757 | -3.267593 |
| O | -2.662422 | -6.614711 | -1.395780 |
| O | -2.577901 | -6.294080 | 0.724548 |
| C | 4.100892 | 2.537402 | 1.467122 |
| C | 4.225339 | 1.186084 | 1.038906 |
| C | 4.830633 | 2.982122 | 2.604261 |
| C | 5.622742 | 2.114790 | 3.314816 |
| H | 4.734890 | 4.027546 | 2.913751 |
| H | 6.172900 | 2.463290 | 4.193368 |
| C | 5.040225 | 0.307997 | 1.806652 |
| H | 5.113863 | -0.742142 | 1.517684 |
| C | 5.716449 | 0.759570 | 2.914394 |
| H | 6.329624 | 0.064394 | 3.494812 |
| C | 4.804783 | -1.220792 | -1.086569 |
| C | 4.808220 | -2.583242 | -1.504831 |
| C | 6.014715 | -0.479551 | -1.189685 |
| C | 7.166715 | -1.068013 | -1.654162 |
| H | 6.019910 | 0.574713 | -0.904180 |
| H | 8.084120 | -0.477505 | -1.730173 |
| C | 6.017979 | -3.166134 | -1.971613 |
| C | 7.174507 | -2.429147 | -2.042632 |
| H | 6.008942 | -4.215605 | -2.281682 |
| H | 8.098331 | -2.886542 | -2.407578 |
| C | -4.797700 | -1.042176 | 3.282104 |
| H | -5.572316 | -0.455609 | 3.811321 |
| H | -5.314978 | -1.812325 | 2.691604 |
| H | -4.186002 | -1.537506 | 4.057170 |
| C | -3.103755 | 0.869879 | 3.171307 |
| H | -2.529320 | 0.381802 | 3.976638 |
| H | -2.390910 | 1.390601 | 2.515494 |
| H | -3.752009 | 1.630973 | 3.646197 |
| Charge: | 0 |
| Multiplicity: | 1 |