| Title: | Mannich_R_initial_TS127_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490303 |
| 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_initial_TS127_0 | |||
| C | -3.157119 | 2.616019 | 0.222153 |
| H | -4.420758 | 4.340263 | 0.137302 |
| C | -4.368858 | 3.247688 | 0.104640 |
| C | -4.261850 | 0.415029 | 0.052701 |
| C | -3.127298 | 1.194740 | 0.180175 |
| C | -3.153096 | -1.644523 | -0.752943 |
| C | -4.088729 | -1.066502 | 0.088478 |
| C | -3.451976 | -3.816079 | 0.234158 |
| C | -2.772437 | -3.015602 | -0.652632 |
| H | -3.188970 | -4.875112 | 0.318344 |
| O | -2.530808 | -0.882305 | -1.693005 |
| O | -1.898783 | 0.602235 | 0.204492 |
| P | -1.320816 | 0.163710 | -1.289591 |
| O | -0.048714 | -0.602279 | -0.962134 |
| O | -1.316862 | 1.272076 | -2.269135 |
| H | 1.162961 | 0.431159 | -0.207115 |
| H | 1.716943 | -0.630029 | 5.519721 |
| C | 1.749990 | -0.322013 | 4.470769 |
| C | 1.819021 | 0.440367 | 1.773758 |
| C | 1.180708 | -1.134248 | 3.494065 |
| C | 2.342554 | 0.887001 | 4.107643 |
| C | 2.359431 | 1.264537 | 2.766979 |
| C | 1.200698 | -0.778607 | 2.139919 |
| H | 0.702496 | -2.082239 | 3.753435 |
| H | 2.769274 | 1.550310 | 4.864802 |
| H | 2.779991 | 2.233246 | 2.482467 |
| N | 1.893820 | 0.812474 | 0.414540 |
| C | 2.923277 | 1.475368 | -0.147578 |
| H | 3.591044 | 1.973268 | 0.559437 |
| C | 2.691572 | 2.265877 | -1.378296 |
| C | 2.229848 | 3.892943 | -3.606955 |
| C | 3.436992 | 3.437796 | -1.567488 |
| C | 1.724411 | 1.909115 | -2.324315 |
| C | 1.488924 | 2.724647 | -3.426830 |
| C | 3.206303 | 4.248419 | -2.675002 |
| H | 4.178712 | 3.738495 | -0.821476 |
| H | 1.119812 | 1.010385 | -2.203991 |
| H | 0.698217 | 2.443827 | -4.126342 |
| H | 3.777319 | 5.172385 | -2.796431 |
| H | 2.038662 | 4.536613 | -4.470601 |
| O | 0.702349 | -1.665491 | 1.266742 |
| H | 0.379752 | -1.287551 | 0.393868 |
| C | -1.549914 | -3.475982 | -1.360900 |
| C | 4.315936 | 0.053276 | -0.875585 |
| C | 4.868009 | -0.084227 | 0.404564 |
| O | 4.442472 | -0.929075 | 1.286163 |
| Si | 4.736033 | -2.586404 | 1.733078 |
| C | 3.359704 | -3.642366 | 1.078709 |
| C | 4.791346 | -2.511165 | 3.594587 |
| C | 6.385873 | -2.993256 | 0.947362 |
| O | 5.780485 | 0.786003 | 0.800649 |
| C | 6.138425 | 0.836283 | 2.175578 |
| H | 3.478263 | -3.820897 | -0.003751 |
| H | 2.376021 | -3.165964 | 1.243635 |
| H | 3.367186 | -4.623274 | 1.589042 |
| H | 4.876239 | -3.525295 | 4.024391 |
| H | 3.862785 | -2.051176 | 3.976915 |
| H | 5.645453 | -1.914187 | 3.958240 |
| H | 6.682799 | -4.029291 | 1.191005 |
| H | 7.193153 | -2.323092 | 1.292248 |
| H | 6.321256 | -2.921340 | -0.153450 |
| H | 6.713608 | -0.059335 | 2.461906 |
| H | 5.239801 | 0.918877 | 2.809296 |
| H | 6.768187 | 1.729163 | 2.282484 |
| C | -1.853290 | 3.319498 | 0.370159 |
| C | -1.314561 | 4.066691 | -0.683202 |
| C | -0.054038 | 4.646115 | -0.569063 |
| C | 0.668214 | 4.444849 | 0.602602 |
| C | 0.160612 | 3.704480 | 1.666596 |
| C | -1.105312 | 3.150072 | 1.543675 |
| H | -1.868380 | 4.148227 | -1.620531 |
| H | 0.388816 | 5.212271 | -1.389945 |
| N | 2.014863 | 5.004603 | 0.711157 |
| H | 0.750350 | 3.564013 | 2.572407 |
| H | -1.511908 | 2.550575 | 2.361716 |
| C | -0.530802 | -4.070739 | -0.604987 |
| C | 0.703933 | -4.360184 | -1.171131 |
| C | 0.914153 | -4.044190 | -2.507979 |
| C | -0.095106 | -3.505303 | -3.302000 |
| C | -1.326361 | -3.227370 | -2.723389 |
| H | -0.683351 | -4.244010 | 0.462797 |
| H | 1.506990 | -4.795031 | -0.577939 |
| N | 2.246696 | -4.245729 | -3.088292 |
| H | 0.101746 | -3.285520 | -4.351842 |
| H | -2.111970 | -2.771109 | -3.327210 |
| O | 2.298424 | 5.950572 | 0.012878 |
| O | 2.788212 | 4.476069 | 1.492577 |
| O | 3.156062 | -4.542539 | -2.335017 |
| O | 2.375343 | -4.093333 | -4.282066 |
| C | -5.567017 | 2.504438 | -0.086438 |
| C | -5.519381 | 1.079052 | -0.131403 |
| C | -6.814468 | 3.163418 | -0.261996 |
| C | -7.964032 | 2.450799 | -0.500773 |
| H | -6.840202 | 4.256473 | -0.214283 |
| H | -8.916121 | 2.970590 | -0.639668 |
| C | -6.722979 | 0.372519 | -0.406766 |
| H | -6.692828 | -0.716526 | -0.485963 |
| C | -7.911629 | 1.039112 | -0.585247 |
| H | -8.822926 | 0.474190 | -0.801062 |
| C | -4.743103 | -1.894667 | 1.061260 |
| C | -4.456309 | -3.291635 | 1.088472 |
| C | -5.642949 | -1.379463 | 2.036932 |
| C | -6.265049 | -2.209247 | 2.938846 |
| H | -5.836876 | -0.306134 | 2.071744 |
| H | -6.952169 | -1.786355 | 3.677271 |
| C | -5.126481 | -4.126796 | 2.024549 |
| C | -6.019206 | -3.602957 | 2.926195 |
| H | -4.905551 | -5.198709 | 2.021050 |
| H | -6.526329 | -4.253889 | 3.643859 |
| C | 5.155675 | 0.754184 | -1.920037 |
| H | 5.638157 | 1.663571 | -1.531998 |
| H | 5.949487 | 0.073718 | -2.281602 |
| H | 4.535491 | 1.035184 | -2.785445 |
| C | 3.427363 | -1.062657 | -1.368461 |
| H | 4.017351 | -1.944250 | -1.682396 |
| H | 2.703715 | -1.390192 | -0.605899 |
| H | 2.852064 | -0.725397 | -2.246767 |
| Charge: | 0 |
| Multiplicity: | 1 |