| Title: | Mannich_R_second_TS54 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490472 |
| 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_TS54 | |||
| C | -3.637347 | -0.681960 | 0.281271 |
| H | -5.133345 | -0.590555 | -1.248008 |
| C | -4.225455 | -1.088059 | -0.894773 |
| C | -1.967624 | -2.483717 | 0.044657 |
| C | -2.475186 | -1.388396 | 0.717756 |
| C | 0.384572 | -2.490578 | 0.825176 |
| C | -0.775474 | -3.199484 | 0.578583 |
| C | 1.639342 | -4.496855 | 1.247741 |
| C | 1.621078 | -3.128770 | 1.126384 |
| H | 2.581777 | -5.007380 | 1.468733 |
| O | 0.398579 | -1.142855 | 0.686030 |
| O | -1.834984 | -0.948409 | 1.841368 |
| P | -0.440194 | -0.089904 | 1.664125 |
| O | 0.182670 | 0.103062 | 2.989856 |
| O | -0.645355 | 1.061139 | 0.684066 |
| H | 0.996761 | 0.938282 | -0.253738 |
| H | 0.715491 | -2.803500 | -4.705207 |
| C | 0.934795 | -2.063565 | -3.930540 |
| C | 1.465102 | -0.159300 | -1.947929 |
| C | -0.110001 | -1.380198 | -3.318219 |
| C | 2.251349 | -1.819008 | -3.538771 |
| C | 2.504687 | -0.880245 | -2.543387 |
| C | 0.129081 | -0.432557 | -2.317064 |
| H | -1.150590 | -1.568038 | -3.594375 |
| H | 3.080215 | -2.368414 | -3.992478 |
| H | 3.530566 | -0.712607 | -2.204282 |
| N | 1.732356 | 0.808849 | -0.956465 |
| C | 2.790216 | 1.633980 | -0.914339 |
| H | 3.586394 | 1.390091 | -1.622803 |
| C | 3.261204 | 2.162811 | 0.383565 |
| C | 4.263003 | 3.110684 | 2.822203 |
| C | 4.622144 | 2.469677 | 0.524808 |
| C | 2.410369 | 2.323364 | 1.484328 |
| C | 2.910899 | 2.792357 | 2.695428 |
| C | 5.120771 | 2.944378 | 1.734196 |
| H | 5.307764 | 2.306297 | -0.311685 |
| H | 1.351538 | 2.064472 | 1.427461 |
| H | 2.233748 | 2.883232 | 3.548556 |
| H | 6.188349 | 3.153411 | 1.835735 |
| H | 4.656789 | 3.468258 | 3.777599 |
| O | -0.936521 | 0.210193 | -1.813600 |
| H | -0.821836 | 0.570698 | -0.889973 |
| C | 2.861607 | -2.315432 | 1.235241 |
| C | 2.426642 | 3.397649 | -2.074506 |
| C | 1.161790 | 3.575527 | -1.501681 |
| O | 0.123804 | 2.909613 | -1.901048 |
| Si | -1.153977 | 3.200765 | -3.045242 |
| C | -2.732576 | 2.773866 | -2.161756 |
| C | -0.872354 | 2.177539 | -4.576988 |
| C | -1.000640 | 5.031011 | -3.427626 |
| O | 1.042957 | 4.305859 | -0.417556 |
| C | -0.173219 | 4.273831 | 0.335682 |
| H | -2.787204 | 3.255812 | -1.171102 |
| H | -2.780752 | 1.682100 | -2.015843 |
| H | -3.607759 | 3.096816 | -2.754569 |
| H | -1.774797 | 2.232883 | -5.213753 |
| H | -0.700729 | 1.117373 | -4.327830 |
| H | -0.018556 | 2.542710 | -5.171851 |
| H | -1.767851 | 5.333972 | -4.163022 |
| H | -0.013041 | 5.266825 | -3.863970 |
| H | -1.135629 | 5.659284 | -2.529567 |
| H | -0.951306 | 4.856130 | -0.185337 |
| H | 0.069479 | 4.758355 | 1.290268 |
| H | -0.508411 | 3.236307 | 0.502038 |
| C | -4.194873 | 0.456932 | 1.057889 |
| C | -4.221917 | 0.454843 | 2.462583 |
| C | -4.767744 | 1.519877 | 3.169665 |
| C | -5.291120 | 2.599750 | 2.466315 |
| C | -5.293046 | 2.631929 | 1.076414 |
| C | -4.747180 | 1.557905 | 0.384512 |
| H | -3.806505 | -0.388908 | 3.013626 |
| H | -4.790303 | 1.522643 | 4.259986 |
| N | -5.855584 | 3.738246 | 3.207931 |
| H | -5.711769 | 3.493891 | 0.555729 |
| H | -4.731103 | 1.588513 | -0.706226 |
| C | 2.996787 | -1.324920 | 2.218759 |
| C | 4.176909 | -0.597861 | 2.325584 |
| C | 5.197687 | -0.835476 | 1.411178 |
| C | 5.080521 | -1.786373 | 0.403062 |
| C | 3.911692 | -2.537705 | 0.334016 |
| H | 2.166380 | -1.105166 | 2.895870 |
| H | 4.301815 | 0.167287 | 3.093234 |
| N | 6.430917 | -0.049168 | 1.499733 |
| H | 5.897944 | -1.932001 | -0.304927 |
| H | 3.797140 | -3.294631 | -0.446624 |
| O | -5.873713 | 3.668427 | 4.417074 |
| O | -6.267220 | 4.679068 | 2.562439 |
| O | 6.718504 | 0.431745 | 2.573700 |
| O | 7.086510 | 0.082556 | 0.485144 |
| C | -3.692823 | -2.143057 | -1.677645 |
| C | -2.551494 | -2.854535 | -1.212961 |
| C | -4.272522 | -2.488316 | -2.929341 |
| C | -3.733916 | -3.485480 | -3.704945 |
| H | -5.155260 | -1.937310 | -3.268317 |
| H | -4.185142 | -3.740777 | -4.667837 |
| C | -2.007561 | -3.870276 | -2.047766 |
| H | -1.105436 | -4.396433 | -1.732587 |
| C | -2.583373 | -4.177474 | -3.257242 |
| H | -2.141084 | -4.957343 | -3.883631 |
| C | -0.775787 | -4.614672 | 0.812025 |
| C | 0.449676 | -5.265234 | 1.136163 |
| C | -1.960536 | -5.399870 | 0.751223 |
| C | -1.923357 | -6.755660 | 0.973379 |
| H | -2.912774 | -4.910490 | 0.534511 |
| H | -2.848396 | -7.337459 | 0.929528 |
| C | 0.458177 | -6.670749 | 1.349755 |
| C | -0.699943 | -7.404127 | 1.266924 |
| H | 1.407432 | -7.158266 | 1.592384 |
| H | -0.682533 | -8.483971 | 1.438527 |
| C | 3.508486 | 4.393919 | -1.737354 |
| H | 3.422051 | 5.284734 | -2.388665 |
| H | 3.459111 | 4.727034 | -0.690925 |
| H | 4.506191 | 3.958106 | -1.915335 |
| C | 2.484271 | 2.813407 | -3.468717 |
| H | 3.507816 | 2.467488 | -3.694257 |
| H | 1.805784 | 1.955738 | -3.593171 |
| H | 2.227880 | 3.572291 | -4.232917 |
| Charge: | 0 |
| Multiplicity: | 1 |