| Title: | Mannich_R_second_TS56 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490474 |
| 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_TS56 | |||
| C | 3.600911 | -2.075288 | -0.086305 |
| H | 4.968802 | -3.249272 | -1.238847 |
| C | 4.641368 | -2.240062 | -0.972169 |
| C | 3.890090 | 0.366737 | -0.217540 |
| C | 3.231108 | -0.744898 | 0.285247 |
| C | 2.183351 | 2.123229 | 0.085270 |
| C | 3.500468 | 1.738151 | 0.217252 |
| C | 2.639272 | 4.358253 | 0.826005 |
| C | 1.726641 | 3.444219 | 0.358228 |
| H | 2.323212 | 5.386424 | 1.027701 |
| O | 1.256961 | 1.185851 | -0.274345 |
| O | 2.230709 | -0.609359 | 1.195533 |
| P | 0.799505 | 0.181616 | 0.960511 |
| O | 0.469131 | 0.904624 | 2.209958 |
| O | -0.229157 | -0.733945 | 0.318326 |
| H | -1.735037 | 0.227923 | -0.336941 |
| H | -2.202764 | -0.325374 | -6.149033 |
| C | -2.266122 | -0.140081 | -5.073206 |
| C | -2.416716 | 0.301586 | -2.307742 |
| C | -1.503886 | -0.900739 | -4.196305 |
| C | -3.093707 | 0.868191 | -4.576822 |
| C | -3.151271 | 1.088371 | -3.205774 |
| C | -1.554414 | -0.701600 | -2.808124 |
| H | -0.835972 | -1.686061 | -4.559416 |
| H | -3.682218 | 1.493919 | -5.252334 |
| H | -3.777954 | 1.897496 | -2.820089 |
| N | -2.536507 | 0.517506 | -0.913324 |
| C | -3.665525 | 0.908218 | -0.298369 |
| H | -4.451445 | 1.259236 | -0.969604 |
| C | -3.619223 | 1.600837 | 1.002942 |
| C | -3.557109 | 3.039415 | 3.406627 |
| C | -4.658392 | 2.484656 | 1.331565 |
| C | -2.552575 | 1.449397 | 1.893676 |
| C | -2.518125 | 2.166510 | 3.084931 |
| C | -4.627175 | 3.200429 | 2.524115 |
| H | -5.479597 | 2.646054 | 0.628060 |
| H | -1.704391 | 0.800750 | 1.679264 |
| H | -1.650820 | 2.042949 | 3.738394 |
| H | -5.433007 | 3.902317 | 2.753360 |
| H | -3.528404 | 3.609314 | 4.340047 |
| O | -0.822812 | -1.530618 | -2.054695 |
| H | -0.581792 | -1.204922 | -1.138749 |
| C | 0.304020 | 3.791037 | 0.117683 |
| C | -4.973382 | -0.799531 | 0.088502 |
| C | -3.902975 | -1.505742 | 0.638054 |
| O | -3.030955 | -2.118858 | -0.103474 |
| Si | -2.858578 | -3.775119 | -0.605026 |
| C | -1.116856 | -4.259939 | -0.188162 |
| C | -3.245119 | -3.895545 | -2.424030 |
| C | -4.136625 | -4.695909 | 0.413606 |
| O | -3.672868 | -1.424164 | 1.930334 |
| C | -2.437880 | -1.899340 | 2.471189 |
| H | -0.984702 | -5.350927 | -0.302044 |
| H | -0.859818 | -3.990668 | 0.849851 |
| H | -0.403836 | -3.744494 | -0.851694 |
| H | -3.024105 | -4.921270 | -2.772941 |
| H | -2.622279 | -3.197160 | -3.006610 |
| H | -4.306411 | -3.687043 | -2.639873 |
| H | -4.113296 | -5.773202 | 0.168564 |
| H | -5.157528 | -4.328681 | 0.203430 |
| H | -3.956011 | -4.600771 | 1.498761 |
| H | -2.490942 | -2.991808 | 2.613194 |
| H | -2.337231 | -1.404467 | 3.445877 |
| H | -1.592134 | -1.633710 | 1.816904 |
| C | 2.883983 | -3.263687 | 0.444139 |
| C | 2.585050 | -4.326233 | -0.423178 |
| C | 1.934278 | -5.466202 | 0.030186 |
| C | 1.572460 | -5.537434 | 1.369682 |
| C | 1.866769 | -4.512180 | 2.263399 |
| C | 2.519148 | -3.377848 | 1.795798 |
| H | 2.837927 | -4.244240 | -1.483239 |
| H | 1.677758 | -6.282962 | -0.645090 |
| N | 0.808462 | -6.699775 | 1.839714 |
| H | 1.575916 | -4.609131 | 3.310199 |
| H | 2.745415 | -2.566389 | 2.488009 |
| C | -0.444074 | 4.481222 | 1.080075 |
| C | -1.776009 | 4.810563 | 0.848742 |
| C | -2.359351 | 4.420162 | -0.351491 |
| C | -1.642535 | 3.739306 | -1.330776 |
| C | -0.312254 | 3.432372 | -1.091696 |
| H | 0.015662 | 4.733456 | 2.038870 |
| H | -2.373990 | 5.331163 | 1.597415 |
| N | -3.776654 | 4.700065 | -0.582348 |
| H | -2.122123 | 3.455683 | -2.267570 |
| H | 0.255982 | 2.897051 | -1.854414 |
| O | 0.410204 | -7.485946 | 1.004240 |
| O | 0.605624 | -6.798805 | 3.030145 |
| O | -4.318693 | 5.521942 | 0.121146 |
| O | -4.340650 | 4.071657 | -1.460819 |
| C | 5.303136 | -1.138512 | -1.567536 |
| C | 4.905302 | 0.182066 | -1.216873 |
| C | 6.332608 | -1.333473 | -2.529228 |
| C | 6.926068 | -0.263689 | -3.151340 |
| H | 6.634573 | -2.356555 | -2.773762 |
| H | 7.712882 | -0.422322 | -3.893955 |
| C | 5.519873 | 1.267763 | -1.903305 |
| H | 5.199082 | 2.288505 | -1.688784 |
| C | 6.500385 | 1.050196 | -2.841389 |
| H | 6.951892 | 1.902008 | -3.357774 |
| C | 4.434507 | 2.675848 | 0.772355 |
| C | 3.993157 | 3.999239 | 1.064896 |
| C | 5.778736 | 2.329681 | 1.081843 |
| C | 6.642694 | 3.255096 | 1.617376 |
| H | 6.121833 | 1.309101 | 0.899603 |
| H | 7.670068 | 2.963718 | 1.853287 |
| C | 4.914531 | 4.937909 | 1.604593 |
| C | 6.212706 | 4.578913 | 1.872444 |
| H | 4.565747 | 5.953923 | 1.813563 |
| H | 6.910987 | 5.307798 | 2.293093 |
| C | -6.071895 | -0.325006 | 1.004926 |
| H | -6.812507 | -1.133332 | 1.158414 |
| H | -5.692642 | -0.017181 | 1.989629 |
| H | -6.611614 | 0.526414 | 0.556718 |
| C | -5.394517 | -1.138560 | -1.323140 |
| H | -5.989995 | -0.315301 | -1.754630 |
| H | -4.535715 | -1.315145 | -1.987789 |
| H | -6.036644 | -2.040716 | -1.339416 |
| Charge: | 0 |
| Multiplicity: | 1 |