| Title: | Mannich_R_second_TS38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490466 |
| 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_TS38 | |||
| C | 2.699769 | 2.747917 | 0.804731 |
| H | 3.618598 | 4.440614 | 1.737998 |
| C | 3.718146 | 3.384173 | 1.470034 |
| C | 4.031500 | 0.668182 | 0.725695 |
| C | 2.874578 | 1.376666 | 0.464949 |
| C | 3.083388 | -1.612459 | 0.520927 |
| C | 4.107896 | -0.732982 | 0.217087 |
| C | 3.973987 | -3.323154 | -0.917408 |
| C | 2.977619 | -2.903828 | -0.071876 |
| H | 3.911396 | -4.312586 | -1.380677 |
| O | 2.097562 | -1.240126 | 1.386595 |
| O | 1.814548 | 0.737585 | -0.104962 |
| P | 0.909815 | -0.197964 | 0.923019 |
| O | -0.075020 | -0.863927 | -0.022551 |
| O | 0.430439 | 0.528573 | 2.122642 |
| H | -1.063477 | 0.380016 | -0.906412 |
| H | -0.022881 | 0.511303 | -6.670771 |
| C | -0.361383 | 0.571567 | -5.632603 |
| C | -1.217123 | 0.692904 | -2.970849 |
| C | 0.065401 | -0.379255 | -4.715121 |
| C | -1.204570 | 1.607798 | -5.225121 |
| C | -1.613140 | 1.666755 | -3.898451 |
| C | -0.344700 | -0.344451 | -3.373508 |
| H | 0.732569 | -1.192984 | -5.009786 |
| H | -1.528806 | 2.377009 | -5.930362 |
| H | -2.242511 | 2.495442 | -3.560188 |
| N | -1.678312 | 0.772630 | -1.634565 |
| C | -2.918837 | 1.136362 | -1.286054 |
| H | -3.525600 | 1.543997 | -2.097498 |
| C | -3.181488 | 1.728045 | 0.037970 |
| C | -3.711772 | 2.946599 | 2.502514 |
| C | -4.247080 | 2.630738 | 0.167289 |
| C | -2.392060 | 1.439916 | 1.154921 |
| C | -2.653572 | 2.046277 | 2.379201 |
| C | -4.504081 | 3.242819 | 1.390862 |
| H | -4.853216 | 2.885643 | -0.705999 |
| H | -1.545828 | 0.756446 | 1.099229 |
| H | -1.997915 | 1.817565 | 3.223654 |
| H | -5.313742 | 3.972922 | 1.470494 |
| H | -3.909889 | 3.437451 | 3.459940 |
| O | 0.083624 | -1.332560 | -2.580896 |
| H | 0.030084 | -1.161270 | -1.597373 |
| C | 1.723483 | -3.671860 | 0.146208 |
| C | -4.062356 | -0.745519 | -1.378463 |
| C | -4.862234 | -0.494485 | -0.263864 |
| O | -4.524281 | -0.739294 | 0.956167 |
| Si | -4.111378 | -1.868786 | 2.204865 |
| C | -4.842736 | -1.042577 | 3.713213 |
| C | -2.267894 | -2.041618 | 2.377018 |
| C | -4.996757 | -3.446856 | 1.751866 |
| O | -5.999870 | 0.163658 | -0.429847 |
| C | -6.797211 | 0.461252 | 0.705761 |
| H | -4.611363 | -1.619342 | 4.626652 |
| H | -5.940269 | -0.949280 | 3.638781 |
| H | -4.416941 | -0.030212 | 3.832376 |
| H | -1.760855 | -2.393379 | 1.465123 |
| H | -2.073525 | -2.782396 | 3.175270 |
| H | -1.779754 | -1.094978 | 2.667192 |
| H | -6.077318 | -3.264431 | 1.610558 |
| H | -4.878359 | -4.192694 | 2.557628 |
| H | -4.597586 | -3.911260 | 0.833428 |
| H | -6.221879 | 1.021734 | 1.458737 |
| H | -7.193315 | -0.466991 | 1.151286 |
| H | -7.627482 | 1.073911 | 0.329728 |
| C | 1.420414 | 3.399578 | 0.418536 |
| C | 0.605903 | 4.031011 | 1.365613 |
| C | -0.621771 | 4.576818 | 0.998527 |
| C | -1.034366 | 4.463358 | -0.324591 |
| C | -0.244177 | 3.848654 | -1.291386 |
| C | 0.983695 | 3.327757 | -0.913777 |
| H | 0.920000 | 4.056709 | 2.411896 |
| H | -1.275446 | 5.055072 | 1.728832 |
| N | -2.347294 | 4.982865 | -0.715133 |
| H | -0.590988 | 3.777822 | -2.322483 |
| H | 1.606481 | 2.834232 | -1.662714 |
| C | 0.873635 | -3.901923 | -0.941904 |
| C | -0.388918 | -4.452881 | -0.752887 |
| C | -0.779175 | -4.791903 | 0.537613 |
| C | 0.066709 | -4.628231 | 1.632885 |
| C | 1.315704 | -4.059253 | 1.430187 |
| H | 1.168494 | -3.565342 | -1.938232 |
| H | -1.080264 | -4.583353 | -1.585766 |
| N | -2.144932 | -5.271897 | 0.765649 |
| H | -0.274321 | -4.913047 | 2.628391 |
| H | 1.972557 | -3.878120 | 2.283549 |
| O | -2.910585 | 5.737669 | 0.045659 |
| O | -2.804482 | 4.616996 | -1.782140 |
| O | -2.887491 | -5.351361 | -0.193429 |
| O | -2.470087 | -5.540199 | 1.903498 |
| C | 4.906705 | 2.690975 | 1.831813 |
| C | 5.068165 | 1.319872 | 1.470769 |
| C | 5.936515 | 3.340287 | 2.566166 |
| C | 7.066159 | 2.661147 | 2.952466 |
| H | 5.807657 | 4.394979 | 2.828275 |
| H | 7.848191 | 3.171316 | 3.521709 |
| C | 6.238943 | 0.639472 | 1.905094 |
| H | 6.355826 | -0.420070 | 1.665824 |
| C | 7.210972 | 1.291845 | 2.625433 |
| H | 8.100737 | 0.746943 | 2.953343 |
| C | 5.120638 | -1.156381 | -0.709308 |
| C | 5.068864 | -2.479079 | -1.241358 |
| C | 6.158555 | -0.294859 | -1.165013 |
| C | 7.116101 | -0.738685 | -2.045464 |
| H | 6.189634 | 0.738061 | -0.814472 |
| H | 7.901796 | -0.054819 | -2.378918 |
| C | 6.080685 | -2.912846 | -2.141369 |
| C | 7.089664 | -2.067504 | -2.531038 |
| H | 6.032251 | -3.935024 | -2.529243 |
| H | 7.860584 | -2.410752 | -3.226527 |
| C | -4.679800 | -0.627540 | -2.753692 |
| H | -3.893513 | -0.459988 | -3.509698 |
| H | -5.205543 | -1.561314 | -3.030142 |
| H | -5.406741 | 0.197385 | -2.815968 |
| C | -2.968049 | -1.770362 | -1.221176 |
| H | -3.380853 | -2.787948 | -1.084859 |
| H | -2.334709 | -1.797935 | -2.120750 |
| H | -2.297908 | -1.552811 | -0.376845 |
| Charge: | 0 |
| Multiplicity: | 1 |