| Title: | Mannich_S_second_TS189 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490234 |
| 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_second_TS189 | |||
| C | -2.433975 | -3.409432 | 0.104729 |
| H | -2.664459 | -5.156157 | 1.317084 |
| C | -3.131499 | -4.236377 | 0.951086 |
| C | -4.324971 | -1.834998 | 0.062431 |
| C | -3.070504 | -2.222301 | -0.366843 |
| C | -4.097280 | 0.621471 | -0.188821 |
| C | -4.861402 | -0.520070 | -0.386904 |
| C | -5.908318 | 2.039829 | -0.910064 |
| C | -4.628986 | 1.927926 | -0.417612 |
| H | -6.330378 | 3.034365 | -1.084987 |
| O | -2.831933 | 0.517065 | 0.303285 |
| O | -2.395048 | -1.424267 | -1.236577 |
| P | -1.608182 | -0.088551 | -0.647349 |
| O | -1.320078 | 0.795602 | -1.808502 |
| O | -0.554296 | -0.538987 | 0.329685 |
| H | 4.267062 | -1.203391 | 0.811064 |
| H | 0.720057 | 1.271437 | 4.654784 |
| C | 1.520854 | 0.910603 | 4.003429 |
| C | 3.549096 | 0.008845 | 2.319187 |
| C | 1.193891 | 0.316749 | 2.788697 |
| C | 2.854560 | 1.038395 | 4.396615 |
| C | 3.862295 | 0.574538 | 3.556833 |
| C | 2.203511 | -0.144696 | 1.931215 |
| H | 0.155109 | 0.208517 | 2.465652 |
| H | 3.110768 | 1.484446 | 5.360752 |
| H | 4.906514 | 0.644584 | 3.874090 |
| N | 4.551276 | -0.436035 | 1.423063 |
| C | 5.744636 | 0.138748 | 1.257453 |
| H | 5.998892 | 0.884293 | 2.013518 |
| C | 6.890623 | -0.590396 | 0.684388 |
| C | 9.144867 | -1.888657 | -0.364691 |
| C | 8.183974 | -0.170096 | 1.028564 |
| C | 6.741711 | -1.684867 | -0.178920 |
| C | 7.862596 | -2.324730 | -0.699650 |
| C | 9.303561 | -0.812740 | 0.508506 |
| H | 8.315170 | 0.667328 | 1.719305 |
| H | 5.753571 | -2.071948 | -0.436775 |
| H | 7.728464 | -3.178740 | -1.369154 |
| H | 10.304272 | -0.474477 | 0.790477 |
| H | 10.022462 | -2.395818 | -0.775339 |
| O | 1.951465 | -0.707927 | 0.747411 |
| H | 0.957115 | -0.687879 | 0.540429 |
| C | -3.846483 | 3.149322 | -0.083404 |
| C | 5.564472 | 1.932728 | -0.076036 |
| C | 5.068927 | 1.130683 | -1.101530 |
| O | 3.841995 | 0.719737 | -1.150920 |
| Si | 2.363228 | 1.327454 | -1.886919 |
| C | 1.349838 | 2.264268 | -0.642191 |
| C | 1.574649 | -0.195424 | -2.590086 |
| C | 2.971191 | 2.513495 | -3.210307 |
| O | 5.919726 | 0.639008 | -1.987961 |
| C | 5.479861 | -0.319480 | -2.941797 |
| H | 1.192395 | 1.698819 | 0.288301 |
| H | 0.351774 | 2.401565 | -1.095058 |
| H | 1.782576 | 3.249957 | -0.401926 |
| H | 1.294503 | -0.882852 | -1.777288 |
| H | 2.253052 | -0.719634 | -3.285063 |
| H | 0.638295 | 0.079437 | -3.103949 |
| H | 3.545734 | 2.016202 | -4.010818 |
| H | 2.100657 | 3.003346 | -3.683534 |
| H | 3.600777 | 3.311829 | -2.776613 |
| H | 4.871760 | -1.110246 | -2.477639 |
| H | 6.396091 | -0.749816 | -3.367614 |
| H | 4.899015 | 0.174501 | -3.737867 |
| C | -0.994077 | -3.605725 | -0.191329 |
| C | -0.102009 | -3.704012 | 0.885727 |
| C | 1.267360 | -3.637564 | 0.682938 |
| C | 1.737992 | -3.493948 | -0.619628 |
| C | 0.881879 | -3.493703 | -1.719520 |
| C | -0.486643 | -3.548365 | -1.497016 |
| H | -0.494027 | -3.734669 | 1.905084 |
| H | 1.965081 | -3.627046 | 1.519624 |
| N | 3.148611 | -3.213116 | -0.823504 |
| H | 1.287684 | -3.393077 | -2.726296 |
| H | -1.172918 | -3.485069 | -2.342999 |
| C | -2.586863 | 3.386007 | -0.652591 |
| C | -1.875540 | 4.537076 | -0.335591 |
| C | -2.433755 | 5.456121 | 0.548090 |
| C | -3.686050 | 5.256174 | 1.119230 |
| C | -4.386023 | 4.097390 | 0.797720 |
| H | -2.159877 | 2.652450 | -1.342944 |
| H | -0.891499 | 4.729407 | -0.764504 |
| N | -1.676758 | 6.669854 | 0.891881 |
| H | -4.090628 | 5.996983 | 1.809757 |
| H | -5.363256 | 3.914468 | 1.253224 |
| O | 3.555767 | -3.051819 | -1.955714 |
| O | 3.861191 | -3.123877 | 0.163572 |
| O | -2.194473 | 7.461318 | 1.650581 |
| O | -0.578102 | 6.807771 | 0.397156 |
| C | -4.432604 | -3.900807 | 1.407738 |
| C | -5.021216 | -2.665958 | 1.004904 |
| C | -5.127629 | -4.747373 | 2.314812 |
| C | -6.342502 | -4.377257 | 2.835758 |
| H | -4.666902 | -5.697820 | 2.601556 |
| H | -6.866810 | -5.033492 | 3.536023 |
| C | -6.263611 | -2.296645 | 1.593851 |
| C | -6.905471 | -3.128579 | 2.479809 |
| H | -6.708866 | -1.332789 | 1.342435 |
| H | -7.858104 | -2.818519 | 2.918585 |
| C | -6.149478 | -0.396940 | -1.004623 |
| C | -6.680762 | 0.900169 | -1.251676 |
| C | -6.913851 | -1.525805 | -1.413455 |
| C | -8.146886 | -1.371413 | -2.000188 |
| H | -6.504119 | -2.527707 | -1.268055 |
| H | -8.712135 | -2.253952 | -2.313067 |
| C | -7.964774 | 1.029141 | -1.848979 |
| C | -8.687835 | -0.080278 | -2.211882 |
| H | -8.362613 | 2.033424 | -2.024725 |
| H | -9.672127 | 0.029594 | -2.675640 |
| C | 6.951950 | 2.505266 | -0.204548 |
| H | 7.369971 | 2.735383 | 0.791746 |
| H | 7.641055 | 1.826047 | -0.726746 |
| H | 6.922391 | 3.459078 | -0.765410 |
| C | 4.590365 | 2.749905 | 0.737868 |
| H | 4.368032 | 3.710052 | 0.233353 |
| H | 3.638109 | 2.229075 | 0.910405 |
| H | 5.019253 | 3.000740 | 1.723888 |
| Charge: | 0 |
| Multiplicity: | 1 |