| Title: | Mannich_R_second_TS134 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490509 |
| 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_TS134 | |||
| C | 3.444592 | 2.887867 | -0.234719 |
| H | 4.661592 | 4.520897 | 0.418473 |
| C | 4.575062 | 3.434183 | 0.321605 |
| C | 4.364139 | 0.622074 | 0.096395 |
| C | 3.371805 | 1.470048 | -0.357015 |
| C | 2.988835 | -1.414469 | 0.429443 |
| C | 4.161724 | -0.848661 | -0.048592 |
| C | 3.675886 | -3.612928 | -0.241118 |
| C | 2.696323 | -2.808454 | 0.301484 |
| H | 3.518327 | -4.693425 | -0.301708 |
| O | 2.082195 | -0.619385 | 1.057777 |
| O | 2.229355 | 0.936706 | -0.882505 |
| P | 1.114768 | 0.425469 | 0.221649 |
| O | 0.047149 | -0.294243 | -0.538672 |
| O | 0.780096 | 1.521824 | 1.191980 |
| H | -1.588466 | -0.596450 | 0.107478 |
| H | -3.408980 | 1.072676 | 5.380281 |
| C | -3.239315 | 0.670183 | 4.377756 |
| C | -2.785174 | -0.352527 | 1.802873 |
| C | -2.540049 | 1.420336 | 3.435099 |
| C | -3.721829 | -0.591121 | 4.031727 |
| C | -3.482460 | -1.102061 | 2.757369 |
| C | -2.315931 | 0.935756 | 2.142711 |
| H | -2.166093 | 2.419813 | 3.672295 |
| H | -4.266076 | -1.197478 | 4.760626 |
| H | -3.802386 | -2.119100 | 2.518835 |
| N | -2.496989 | -0.878486 | 0.521380 |
| C | -3.315204 | -1.705913 | -0.160179 |
| H | -4.137064 | -2.104286 | 0.438074 |
| C | -2.777896 | -2.662910 | -1.150136 |
| C | -1.908331 | -4.541537 | -3.038228 |
| C | -3.472457 | -3.867493 | -1.332938 |
| C | -1.631986 | -2.411279 | -1.916685 |
| C | -1.209734 | -3.347185 | -2.857611 |
| C | -3.038368 | -4.805780 | -2.264521 |
| H | -4.354826 | -4.082960 | -0.721856 |
| H | -1.046079 | -1.502869 | -1.764188 |
| H | -0.312365 | -3.141391 | -3.447904 |
| H | -3.580902 | -5.747925 | -2.377823 |
| H | -1.565558 | -5.273307 | -3.775721 |
| O | -1.731003 | 1.716045 | 1.214501 |
| H | -0.713792 | 1.733355 | 1.289859 |
| C | 1.364483 | -3.377080 | 0.652849 |
| C | -4.771558 | -0.698603 | -1.393649 |
| C | -4.026770 | 0.493792 | -1.344785 |
| O | -4.140136 | 1.358986 | -0.401478 |
| Si | -5.109640 | 2.658098 | 0.215952 |
| C | -3.921971 | 4.071016 | 0.420642 |
| C | -5.857977 | 2.072087 | 1.821693 |
| C | -6.394615 | 2.979923 | -1.106805 |
| O | -3.044184 | 0.652113 | -2.191722 |
| C | -2.119097 | 1.737151 | -2.019043 |
| H | -3.684662 | 4.522569 | -0.558015 |
| H | -2.988042 | 3.698155 | 0.878436 |
| H | -4.343930 | 4.864635 | 1.061982 |
| H | -6.233548 | 2.940500 | 2.393079 |
| H | -5.105819 | 1.560800 | 2.447622 |
| H | -6.705096 | 1.384247 | 1.660839 |
| H | -7.026321 | 3.839898 | -0.819025 |
| H | -7.058755 | 2.111964 | -1.261279 |
| H | -5.916008 | 3.230094 | -2.070415 |
| H | -1.257069 | 1.478714 | -2.646030 |
| H | -1.817566 | 1.809731 | -0.964492 |
| H | -2.576821 | 2.679431 | -2.362662 |
| C | 2.254365 | 3.697552 | -0.602004 |
| C | 1.671482 | 4.535802 | 0.356374 |
| C | 0.479971 | 5.201278 | 0.093268 |
| C | -0.130114 | 5.010153 | -1.141756 |
| C | 0.440601 | 4.211986 | -2.129888 |
| C | 1.637340 | 3.563881 | -1.854630 |
| H | 2.127476 | 4.615646 | 1.345926 |
| H | 0.000033 | 5.831554 | 0.842624 |
| N | -1.430208 | 5.636996 | -1.393564 |
| H | -0.060270 | 4.097564 | -3.092048 |
| H | 2.084739 | 2.916134 | -2.610871 |
| C | 0.850821 | -4.421487 | -0.135318 |
| C | -0.385426 | -4.993202 | 0.128684 |
| C | -1.147472 | -4.477229 | 1.169176 |
| C | -0.682569 | -3.437835 | 1.968903 |
| C | 0.579087 | -2.909275 | 1.721731 |
| H | 1.412949 | -4.774855 | -1.002436 |
| H | -0.784320 | -5.796400 | -0.490971 |
| N | -2.486146 | -5.022684 | 1.393376 |
| H | -1.302309 | -3.049161 | 2.778874 |
| H | 0.949881 | -2.109586 | 2.361054 |
| O | -1.810977 | 6.486842 | -0.620199 |
| O | -2.067407 | 5.251245 | -2.356577 |
| O | -2.752683 | -6.096851 | 0.902225 |
| O | -3.269310 | -4.357182 | 2.045624 |
| C | 5.624855 | 2.615950 | 0.817867 |
| C | 5.509511 | 1.196358 | 0.743709 |
| C | 6.767736 | 3.192671 | 1.437122 |
| C | 7.743558 | 2.403202 | 1.993440 |
| H | 6.848573 | 4.283415 | 1.474216 |
| H | 8.615361 | 2.857953 | 2.471968 |
| C | 6.521495 | 0.408540 | 1.360269 |
| H | 6.426178 | -0.678903 | 1.359308 |
| C | 7.607252 | 0.994891 | 1.965456 |
| H | 8.369226 | 0.366789 | 2.435525 |
| C | 5.113556 | -1.684069 | -0.719476 |
| C | 4.884134 | -3.088493 | -0.763000 |
| C | 6.273121 | -1.173162 | -1.368224 |
| C | 7.175337 | -2.015389 | -1.972353 |
| H | 6.441755 | -0.094845 | -1.390393 |
| H | 8.057064 | -1.598349 | -2.467113 |
| C | 5.845575 | -3.937469 | -1.378931 |
| C | 6.971476 | -3.416667 | -1.966128 |
| H | 5.662498 | -5.016445 | -1.388846 |
| H | 7.701866 | -4.076549 | -2.442446 |
| C | -4.878211 | -1.385945 | -2.735767 |
| H | -5.618121 | -0.861760 | -3.371425 |
| H | -3.919191 | -1.408443 | -3.273090 |
| H | -5.225065 | -2.424668 | -2.616165 |
| C | -6.001701 | -0.797119 | -0.521657 |
| H | -6.297432 | -1.856002 | -0.414900 |
| H | -5.828604 | -0.398432 | 0.490246 |
| H | -6.869041 | -0.268819 | -0.962094 |
| Charge: | 0 |
| Multiplicity: | 1 |