| Title: | Mannich_R_initial_TS39_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490262 |
| 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_TS39_0 | |||
| C | 3.177543 | 2.662059 | -0.125898 |
| H | 4.003512 | 4.392617 | 0.819225 |
| C | 4.130777 | 3.326154 | 0.608514 |
| C | 4.454721 | 0.562901 | 0.121661 |
| C | 3.387138 | 1.276408 | -0.394768 |
| C | 3.367680 | -1.650442 | 0.203951 |
| C | 4.490989 | -0.909542 | -0.118614 |
| C | 4.354222 | -3.705777 | -0.560629 |
| C | 3.273462 | -3.053370 | -0.023099 |
| H | 4.304687 | -4.783764 | -0.742452 |
| O | 2.266123 | -1.027590 | 0.717526 |
| O | 2.457388 | 0.616537 | -1.142168 |
| P | 1.286279 | -0.218734 | -0.334689 |
| O | 0.642918 | -1.142924 | -1.327703 |
| O | 0.440590 | 0.708366 | 0.482021 |
| H | -1.106853 | 1.279272 | -0.342873 |
| H | -4.082576 | 1.500053 | -5.439834 |
| C | -3.686241 | 1.471419 | -4.421232 |
| C | -2.638818 | 1.387122 | -1.808742 |
| C | -2.388086 | 1.031592 | -4.190966 |
| C | -4.461471 | 1.900068 | -3.345425 |
| C | -3.933538 | 1.865182 | -2.059949 |
| C | -1.839215 | 0.983684 | -2.903347 |
| H | -1.741344 | 0.712026 | -5.011756 |
| H | -5.467668 | 2.296655 | -3.504086 |
| H | -4.526984 | 2.279497 | -1.242668 |
| N | -2.128491 | 1.351510 | -0.489791 |
| C | -2.930565 | 1.221771 | 0.587664 |
| H | -3.985407 | 1.288470 | 0.321377 |
| C | -2.651201 | 1.860626 | 1.894441 |
| C | -2.313275 | 3.126928 | 4.374330 |
| C | -3.758823 | 2.305733 | 2.630345 |
| C | -1.365460 | 2.063409 | 2.413409 |
| C | -1.205416 | 2.690728 | 3.646262 |
| C | -3.595327 | 2.936544 | 3.860400 |
| H | -4.766252 | 2.184817 | 2.219614 |
| H | -0.492769 | 1.716206 | 1.855101 |
| H | -0.196715 | 2.837947 | 4.043059 |
| H | -4.470358 | 3.289351 | 4.413431 |
| H | -2.177360 | 3.620972 | 5.340794 |
| O | -0.542940 | 0.655249 | -2.794463 |
| H | -0.282785 | -0.129389 | -2.230417 |
| C | 1.959519 | -3.698208 | 0.244660 |
| C | -2.942504 | -0.865098 | 1.037018 |
| C | -4.302273 | -0.836216 | 1.356034 |
| O | -5.267350 | -0.839054 | 0.478758 |
| Si | -6.069115 | -1.981853 | -0.561991 |
| C | -5.892272 | -3.646590 | 0.259075 |
| C | -5.356229 | -1.892667 | -2.283248 |
| C | -7.825410 | -1.342589 | -0.536293 |
| O | -4.655664 | -0.639291 | 2.610870 |
| C | -6.018948 | -0.445514 | 2.942230 |
| H | -4.845935 | -3.996964 | 0.312565 |
| H | -6.456219 | -4.405278 | -0.314107 |
| H | -6.302959 | -3.634044 | 1.284609 |
| H | -6.094951 | -2.297176 | -2.999796 |
| H | -4.430167 | -2.481040 | -2.387445 |
| H | -5.139067 | -0.849241 | -2.577253 |
| H | -8.477865 | -1.972397 | -1.167358 |
| H | -7.872879 | -0.311652 | -0.929675 |
| H | -8.243786 | -1.340433 | 0.485294 |
| H | -6.463510 | 0.370262 | 2.350309 |
| H | -6.027973 | -0.186346 | 4.009147 |
| H | -6.594157 | -1.372155 | 2.779294 |
| C | 1.885686 | 3.292547 | -0.511204 |
| C | 1.101572 | 3.887346 | 0.488398 |
| C | -0.190163 | 4.322536 | 0.221539 |
| C | -0.679533 | 4.189926 | -1.073700 |
| C | 0.093549 | 3.664325 | -2.102826 |
| C | 1.372766 | 3.204623 | -1.811563 |
| H | 1.483981 | 3.937319 | 1.511335 |
| H | -0.831775 | 4.723176 | 1.007249 |
| N | -2.071441 | 4.561882 | -1.349965 |
| H | -0.326365 | 3.573424 | -3.104800 |
| H | 1.958215 | 2.727723 | -2.598866 |
| C | 1.179394 | -4.142480 | -0.828073 |
| C | -0.133369 | -4.552658 | -0.628901 |
| C | -0.652462 | -4.522315 | 0.661392 |
| C | 0.119433 | -4.146498 | 1.759126 |
| C | 1.425706 | -3.731528 | 1.540215 |
| H | 1.580887 | -4.087657 | -1.842130 |
| H | -0.768790 | -4.845606 | -1.464737 |
| N | -2.072189 | -4.818556 | 0.861114 |
| H | -0.315529 | -4.150079 | 2.758925 |
| H | 2.029478 | -3.382415 | 2.380987 |
| O | -2.828605 | 4.647547 | -0.402663 |
| O | -2.389334 | 4.745961 | -2.503687 |
| O | -2.735230 | -5.106875 | -0.117761 |
| O | -2.526024 | -4.725478 | 1.982668 |
| C | 5.260877 | 2.653843 | 1.145237 |
| C | 5.408499 | 1.249716 | 0.943140 |
| C | 6.217172 | 3.349608 | 1.935135 |
| C | 7.259618 | 2.684424 | 2.531811 |
| H | 6.099031 | 4.429378 | 2.069005 |
| H | 7.986785 | 3.229763 | 3.139922 |
| C | 6.478861 | 0.585405 | 1.605467 |
| H | 6.579774 | -0.496964 | 1.504263 |
| C | 7.379696 | 1.282979 | 2.374336 |
| H | 8.193206 | 0.748760 | 2.873408 |
| C | 5.595501 | -1.585420 | -0.736060 |
| C | 5.531663 | -2.998086 | -0.925400 |
| C | 6.744201 | -0.895172 | -1.215270 |
| C | 7.786557 | -1.572825 | -1.800863 |
| H | 6.789629 | 0.191731 | -1.121121 |
| H | 8.656732 | -1.018598 | -2.163846 |
| C | 6.632051 | -3.672050 | -1.522911 |
| C | 7.739651 | -2.979860 | -1.946352 |
| H | 6.574124 | -4.757391 | -1.650945 |
| H | 8.577446 | -3.508943 | -2.409022 |
| C | -1.952745 | -1.093676 | 2.153554 |
| H | -0.959751 | -0.726385 | 1.847474 |
| H | -2.246584 | -0.590546 | 3.085913 |
| H | -1.878223 | -2.178253 | 2.355168 |
| C | -2.560710 | -1.456995 | -0.297256 |
| H | -2.720726 | -2.550694 | -0.302861 |
| H | -3.136717 | -1.030580 | -1.129551 |
| H | -1.491490 | -1.287203 | -0.501536 |
| Charge: | 0 |
| Multiplicity: | 1 |