| Title: | Mannich_R_second_TS132 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490508 |
| 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_TS132 | |||
| C | -0.479183 | -3.533926 | -0.201534 |
| H | -1.176820 | -4.948014 | -1.648663 |
| C | -0.318025 | -4.382128 | -1.276505 |
| C | 1.927708 | -3.021580 | -0.288660 |
| C | 0.681573 | -2.864808 | 0.293071 |
| C | 2.974641 | -0.886217 | 0.353201 |
| C | 3.079311 | -2.261123 | 0.267885 |
| C | 5.219174 | -0.679639 | 1.192196 |
| C | 4.056894 | -0.066464 | 0.787739 |
| H | 6.068992 | -0.068593 | 1.511800 |
| O | 1.784688 | -0.291294 | 0.037453 |
| O | 0.566566 | -2.046508 | 1.376217 |
| P | 0.586802 | -0.402194 | 1.192907 |
| O | 1.000905 | 0.219719 | 2.470240 |
| O | -0.673251 | 0.010477 | 0.461596 |
| H | -1.813381 | 0.276811 | -0.756239 |
| H | -7.403685 | -0.600571 | 0.823705 |
| C | -6.426052 | -0.372089 | 0.391803 |
| C | -3.912358 | 0.212482 | -0.680496 |
| C | -5.337879 | -0.171306 | 1.230033 |
| C | -6.260840 | -0.325495 | -0.995058 |
| C | -5.005455 | -0.036961 | -1.517156 |
| C | -4.059497 | 0.094709 | 0.717304 |
| H | -5.439537 | -0.236697 | 2.316087 |
| H | -7.102544 | -0.520995 | -1.663893 |
| H | -4.859216 | -0.006535 | -2.601198 |
| N | -2.668265 | 0.614096 | -1.231035 |
| C | -2.547824 | 1.544840 | -2.182761 |
| H | -3.471393 | 1.765390 | -2.726143 |
| C | -1.311978 | 1.615270 | -2.996985 |
| C | 0.959883 | 1.737796 | -4.634291 |
| C | -1.409922 | 2.058588 | -4.324429 |
| C | -0.061418 | 1.222820 | -2.497945 |
| C | 1.060110 | 1.276220 | -3.321542 |
| C | -0.281316 | 2.129628 | -5.136740 |
| H | -2.385767 | 2.339983 | -4.730990 |
| H | 0.046586 | 0.867118 | -1.469806 |
| H | 2.021104 | 0.930942 | -2.933561 |
| H | -0.374657 | 2.474831 | -6.170047 |
| H | 1.847042 | 1.775583 | -5.272735 |
| O | -3.069643 | 0.254198 | 1.594367 |
| H | -2.156284 | 0.242355 | 1.203359 |
| C | 3.942381 | 1.411166 | 0.747284 |
| C | -2.782918 | 3.534445 | -1.381588 |
| C | -1.638497 | 3.464834 | -0.567852 |
| O | -1.720646 | 2.870036 | 0.581007 |
| Si | -1.045084 | 3.429352 | 2.109494 |
| C | -1.554290 | 2.211910 | 3.407540 |
| C | -1.880171 | 5.102034 | 2.294682 |
| C | 0.802231 | 3.602956 | 1.989028 |
| O | -0.400575 | 3.823100 | -0.850850 |
| C | 0.027740 | 4.734060 | -1.850704 |
| H | -2.613963 | 1.922509 | 3.335012 |
| H | -1.370186 | 2.666481 | 4.398959 |
| H | -0.925365 | 1.307664 | 3.329205 |
| H | -1.576667 | 5.586121 | 3.240467 |
| H | -2.979803 | 4.998771 | 2.305432 |
| H | -1.604393 | 5.786021 | 1.471318 |
| H | 1.192078 | 3.950760 | 2.963527 |
| H | 1.093942 | 4.327895 | 1.214173 |
| H | 1.266729 | 2.623440 | 1.781639 |
| H | 0.122946 | 4.220714 | -2.821247 |
| H | 1.012460 | 5.089754 | -1.514861 |
| H | -0.654745 | 5.593176 | -1.925496 |
| C | -1.828643 | -3.351786 | 0.395085 |
| C | -2.953135 | -3.326340 | -0.447968 |
| C | -4.241862 | -3.288719 | 0.066769 |
| C | -4.403101 | -3.235052 | 1.446065 |
| C | -3.314528 | -3.199227 | 2.310045 |
| C | -2.030579 | -3.267268 | 1.781467 |
| H | -2.816347 | -3.329630 | -1.532232 |
| H | -5.117971 | -3.273547 | -0.582292 |
| N | -5.760572 | -3.201108 | 2.001956 |
| H | -3.480442 | -3.131523 | 3.385596 |
| H | -1.173852 | -3.263733 | 2.455792 |
| C | 4.313616 | 2.202867 | 1.840862 |
| C | 4.241151 | 3.590915 | 1.771951 |
| C | 3.775220 | 4.179226 | 0.601600 |
| C | 3.404316 | 3.421003 | -0.504547 |
| C | 3.494403 | 2.041074 | -0.422598 |
| H | 4.636171 | 1.722707 | 2.768005 |
| H | 4.511663 | 4.218774 | 2.621787 |
| N | 3.616206 | 5.635146 | 0.547583 |
| H | 3.054395 | 3.909558 | -1.413879 |
| H | 3.215848 | 1.432539 | -1.282691 |
| O | -6.682051 | -3.448870 | 1.253372 |
| O | -5.882846 | -2.925504 | 3.176728 |
| O | 4.150885 | 6.297802 | 1.406678 |
| O | 2.941605 | 6.094833 | -0.356008 |
| C | 0.926986 | -4.550615 | -1.931112 |
| C | 2.064939 | -3.840553 | -1.455735 |
| C | 1.051419 | -5.392577 | -3.070922 |
| C | 2.246911 | -5.504492 | -3.736086 |
| H | 0.170481 | -5.943331 | -3.414905 |
| H | 2.332112 | -6.151054 | -4.613883 |
| C | 3.282951 | -3.956782 | -2.183597 |
| H | 4.157209 | -3.389283 | -1.858702 |
| C | 3.370199 | -4.766227 | -3.290760 |
| H | 4.316078 | -4.838270 | -3.835168 |
| C | 4.272248 | -2.899321 | 0.741054 |
| C | 5.352184 | -2.092594 | 1.201358 |
| C | 4.409556 | -4.313696 | 0.809269 |
| C | 5.566720 | -4.889464 | 1.276524 |
| H | 3.576482 | -4.946068 | 0.495147 |
| H | 5.647826 | -5.978949 | 1.326128 |
| C | 6.541481 | -2.717127 | 1.667429 |
| C | 6.651331 | -4.085363 | 1.701914 |
| H | 7.367165 | -2.085127 | 2.008581 |
| H | 7.568121 | -4.555987 | 2.067719 |
| C | -2.896651 | 4.392743 | -2.623808 |
| H | -3.760619 | 4.043406 | -3.217872 |
| H | -3.107307 | 5.446600 | -2.362517 |
| H | -2.022071 | 4.367139 | -3.284475 |
| C | -4.107575 | 3.417914 | -0.648355 |
| H | -4.891034 | 3.011745 | -1.310904 |
| H | -4.044035 | 2.772713 | 0.236905 |
| H | -4.445474 | 4.420426 | -0.321266 |
| Charge: | 0 |
| Multiplicity: | 1 |