| Title: | Mannich_S_second_TS103 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490184 |
| 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_TS103 | |||
| C | -3.299645 | -2.464768 | 0.636416 |
| H | -4.480772 | -3.967544 | 1.590144 |
| C | -4.444213 | -2.934581 | 1.229960 |
| C | -4.340386 | -0.256011 | 0.331169 |
| C | -3.268140 | -1.120565 | 0.152889 |
| C | -3.133077 | 1.884776 | 0.213187 |
| C | -4.241424 | 1.149327 | -0.156454 |
| C | -3.897574 | 3.854015 | -0.938345 |
| C | -2.935562 | 3.244186 | -0.173668 |
| H | -3.773880 | 4.897573 | -1.244564 |
| O | -2.136488 | 1.279782 | 0.914395 |
| O | -2.165364 | -0.742046 | -0.538348 |
| P | -1.072906 | 0.413276 | -0.027271 |
| O | -0.678031 | 1.180822 | -1.245412 |
| O | -0.065165 | -0.181033 | 0.904731 |
| H | 1.528107 | -0.652068 | 0.360759 |
| H | 4.849084 | -0.415836 | 5.091756 |
| C | 4.376464 | -0.561418 | 4.116506 |
| C | 3.146587 | -0.909075 | 1.619146 |
| C | 3.740351 | 0.511488 | 3.492992 |
| C | 4.397593 | -1.809652 | 3.500001 |
| C | 3.769827 | -1.979237 | 2.265789 |
| C | 3.134739 | 0.355008 | 2.244717 |
| H | 3.724125 | 1.497731 | 3.968534 |
| H | 4.876676 | -2.663072 | 3.986301 |
| H | 3.734621 | -2.972870 | 1.809555 |
| N | 2.484180 | -1.067388 | 0.381175 |
| C | 2.928442 | -1.876679 | -0.609590 |
| H | 3.697313 | -2.586394 | -0.293676 |
| C | 1.953491 | -2.442024 | -1.566629 |
| C | 0.132029 | -3.617253 | -3.337362 |
| C | 2.179061 | -3.731509 | -2.066989 |
| C | 0.823305 | -1.734702 | -1.989005 |
| C | -0.087848 | -2.324960 | -2.860304 |
| C | 1.273604 | -4.317910 | -2.946392 |
| H | 3.060618 | -4.293573 | -1.743647 |
| H | 0.649022 | -0.704945 | -1.673033 |
| H | -0.975965 | -1.760146 | -3.154118 |
| H | 1.453228 | -5.333281 | -3.309595 |
| H | -0.589050 | -4.080977 | -4.016832 |
| O | 2.555553 | 1.381346 | 1.592580 |
| H | 2.590993 | 2.200216 | 2.116139 |
| C | -1.633906 | 3.857856 | 0.188395 |
| C | 4.329790 | -1.017456 | -1.914917 |
| C | 3.995794 | 0.299136 | -1.535957 |
| O | 4.576535 | 0.907637 | -0.551533 |
| Si | 5.855580 | 2.069876 | -0.373222 |
| C | 5.796201 | 2.568779 | 1.412318 |
| C | 5.487222 | 3.462599 | -1.562079 |
| C | 7.467140 | 1.233344 | -0.821763 |
| O | 2.951712 | 0.846116 | -2.086792 |
| C | 2.330614 | 2.035392 | -1.572330 |
| H | 4.901084 | 3.173007 | 1.636198 |
| H | 6.683786 | 3.181074 | 1.654724 |
| H | 5.799595 | 1.681892 | 2.069673 |
| H | 5.307732 | 3.089259 | -2.586509 |
| H | 6.349599 | 4.152644 | -1.605800 |
| H | 4.611474 | 4.047552 | -1.234675 |
| H | 7.483878 | 0.905516 | -1.875482 |
| H | 8.294511 | 1.954024 | -0.684321 |
| H | 7.672883 | 0.358763 | -0.181862 |
| H | 1.243242 | 1.850648 | -1.598941 |
| H | 2.615155 | 2.876098 | -2.223951 |
| H | 2.645381 | 2.201963 | -0.534595 |
| C | -2.071003 | -3.300979 | 0.554749 |
| C | -0.951983 | -2.929445 | 1.311496 |
| C | 0.225615 | -3.659111 | 1.243742 |
| C | 0.266654 | -4.783657 | 0.426241 |
| C | -0.838875 | -5.201580 | -0.309014 |
| C | -2.008307 | -4.450659 | -0.240969 |
| H | -0.982586 | -2.030370 | 1.926090 |
| H | 1.108566 | -3.351586 | 1.805408 |
| N | 1.525132 | -5.520891 | 0.299619 |
| H | -0.764427 | -6.087032 | -0.940730 |
| H | -2.877905 | -4.745201 | -0.834708 |
| C | -0.787160 | 4.360780 | -0.807324 |
| C | 0.529021 | 4.698401 | -0.516268 |
| C | 0.993665 | 4.503827 | 0.782708 |
| C | 0.153977 | 4.082555 | 1.811776 |
| C | -1.163203 | 3.781772 | 1.508523 |
| H | -1.140488 | 4.403442 | -1.840074 |
| H | 1.211185 | 5.044783 | -1.293756 |
| N | 2.413048 | 4.665995 | 1.060297 |
| H | 0.539319 | 3.964871 | 2.824820 |
| H | -1.821489 | 3.412376 | 2.296065 |
| O | 1.526977 | -6.541451 | -0.353653 |
| O | 2.513744 | -5.055851 | 0.836261 |
| O | 2.844217 | 4.196290 | 2.105836 |
| O | 3.108348 | 5.224860 | 0.242181 |
| C | -5.556634 | -2.084503 | 1.464799 |
| C | -5.488427 | -0.719607 | 1.061043 |
| C | -6.707202 | -2.558551 | 2.152333 |
| C | -7.743094 | -1.712787 | 2.463270 |
| H | -6.744790 | -3.612961 | 2.443380 |
| H | -8.621686 | -2.086609 | 2.996459 |
| C | -6.562919 | 0.137514 | 1.434158 |
| C | -7.657358 | -0.344890 | 2.111471 |
| H | -6.511043 | 1.199123 | 1.186219 |
| H | -8.465795 | 0.338121 | 2.387734 |
| C | -5.209274 | 1.768681 | -1.017656 |
| C | -5.045207 | 3.139437 | -1.378873 |
| C | -6.310418 | 1.057318 | -1.570116 |
| C | -7.220304 | 1.681176 | -2.390022 |
| H | -6.425066 | -0.004269 | -1.342360 |
| H | -8.055737 | 1.110084 | -2.804867 |
| C | -6.012334 | 3.760707 | -2.215868 |
| C | -7.081476 | 3.053019 | -2.707704 |
| H | -5.881028 | 4.816363 | -2.473250 |
| H | -7.815473 | 3.540826 | -3.355182 |
| C | 3.996037 | -1.414816 | -3.338111 |
| H | 4.035388 | -2.509074 | -3.455706 |
| H | 2.997322 | -1.076161 | -3.647503 |
| H | 4.741455 | -0.980589 | -4.032212 |
| C | 5.625977 | -1.593802 | -1.391789 |
| H | 6.496301 | -1.270152 | -1.991870 |
| H | 5.806951 | -1.323080 | -0.339036 |
| H | 5.591340 | -2.696211 | -1.455494 |
| Charge: | 0 |
| Multiplicity: | 1 |