| Title: | Mannich_R_initial_TS428_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490418 |
| 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_TS428_0 | |||
| C | -4.429563 | 1.778615 | -0.471949 |
| H | -5.987081 | 2.770046 | -1.550848 |
| C | -5.546287 | 1.807659 | -1.272693 |
| C | -4.448264 | -0.682257 | -0.529470 |
| C | -3.889294 | 0.511000 | -0.113739 |
| C | -2.454642 | -2.131185 | -0.350737 |
| C | -3.801631 | -1.949617 | -0.089235 |
| C | -2.446689 | -4.282612 | 0.725694 |
| C | -1.755420 | -3.307639 | 0.045904 |
| H | -1.928762 | -5.197930 | 1.028329 |
| O | -1.755735 | -1.150914 | -0.991813 |
| O | -2.753319 | 0.482893 | 0.640259 |
| P | -1.328713 | 0.215298 | -0.157531 |
| O | -0.344682 | -0.155637 | 0.927026 |
| O | -1.017830 | 1.286652 | -1.136527 |
| H | 1.267722 | 0.398237 | 1.200197 |
| H | 4.124848 | -3.779299 | 4.128706 |
| C | 3.747784 | -2.959444 | 3.511286 |
| C | 2.762158 | -0.831793 | 1.958638 |
| C | 2.433697 | -2.526835 | 3.658565 |
| C | 4.563883 | -2.363183 | 2.552851 |
| C | 4.065570 | -1.313267 | 1.785392 |
| C | 1.906163 | -1.486722 | 2.883312 |
| H | 1.761301 | -2.988715 | 4.386108 |
| H | 5.582778 | -2.722136 | 2.389420 |
| H | 4.699358 | -0.869423 | 1.016948 |
| N | 2.293191 | 0.320865 | 1.294480 |
| C | 3.061978 | 1.255655 | 0.697247 |
| H | 4.122542 | 1.146061 | 0.946815 |
| C | 2.621962 | 2.674944 | 0.704291 |
| C | 1.900804 | 5.385332 | 0.659598 |
| C | 3.596704 | 3.673660 | 0.830857 |
| C | 1.278834 | 3.046553 | 0.572293 |
| C | 0.928826 | 4.391873 | 0.537326 |
| C | 3.239070 | 5.021637 | 0.814151 |
| H | 4.648490 | 3.392782 | 0.950562 |
| H | 0.495855 | 2.298326 | 0.432768 |
| H | -0.118410 | 4.659832 | 0.389683 |
| H | 4.009033 | 5.790203 | 0.928184 |
| H | 1.606096 | 6.438189 | 0.637177 |
| O | 0.630407 | -1.149700 | 3.101491 |
| H | 0.161060 | -0.782941 | 2.305000 |
| C | -0.310596 | -3.474136 | -0.257375 |
| C | 3.089432 | 0.828244 | -1.335786 |
| C | 4.494309 | 0.952957 | -1.417822 |
| O | 5.237198 | -0.051027 | -1.072744 |
| Si | 6.968000 | -0.292412 | -1.062607 |
| C | 7.599504 | 0.091947 | -2.778231 |
| C | 7.104455 | -2.094472 | -0.631124 |
| C | 7.658216 | 0.835878 | 0.258431 |
| O | 5.213438 | 2.031566 | -1.668856 |
| C | 4.798282 | 3.184495 | -2.395840 |
| H | 8.667707 | -0.179938 | -2.857004 |
| H | 7.501681 | 1.162187 | -3.025266 |
| H | 7.050360 | -0.495927 | -3.534802 |
| H | 8.147730 | -2.442601 | -0.736875 |
| H | 6.464078 | -2.712872 | -1.284963 |
| H | 6.788507 | -2.287410 | 0.408021 |
| H | 7.170278 | 0.641210 | 1.230325 |
| H | 7.511239 | 1.898538 | 0.001524 |
| H | 8.741506 | 0.661583 | 0.390114 |
| H | 4.182299 | 3.841398 | -1.765620 |
| H | 4.258491 | 2.896636 | -3.308640 |
| H | 5.731351 | 3.698911 | -2.664581 |
| C | -3.774444 | 3.025005 | 0.000833 |
| C | -3.370550 | 3.999275 | -0.920646 |
| C | -2.748035 | 5.167694 | -0.495781 |
| C | -2.546171 | 5.357617 | 0.867546 |
| C | -2.942844 | 4.413277 | 1.810115 |
| C | -3.546752 | 3.243187 | 1.367393 |
| H | -3.514842 | 3.819130 | -1.988674 |
| H | -2.403378 | 5.921597 | -1.204612 |
| N | -1.846860 | 6.566440 | 1.323809 |
| H | -2.763152 | 4.597314 | 2.869987 |
| H | -3.842227 | 2.481696 | 2.092179 |
| C | 0.593178 | -3.750935 | 0.775295 |
| C | 1.945803 | -3.940408 | 0.509493 |
| C | 2.385123 | -3.843978 | -0.804696 |
| C | 1.511243 | -3.577082 | -1.856781 |
| C | 0.165389 | -3.389247 | -1.575295 |
| H | 0.239205 | -3.777085 | 1.808971 |
| H | 2.661710 | -4.124343 | 1.311840 |
| N | 3.821131 | -3.952121 | -1.078835 |
| H | 1.894632 | -3.504116 | -2.875061 |
| H | -0.531465 | -3.167620 | -2.386437 |
| O | -1.249798 | 7.217569 | 0.488669 |
| O | -1.892831 | 6.835294 | 2.503032 |
| O | 4.537581 | -4.392271 | -0.206825 |
| O | 4.218940 | -3.571904 | -2.165036 |
| C | -6.140817 | 0.614805 | -1.762548 |
| C | -5.580626 | -0.646850 | -1.407299 |
| C | -7.271721 | 0.658568 | -2.623525 |
| C | -7.813275 | -0.494293 | -3.136270 |
| H | -7.698777 | 1.633373 | -2.878595 |
| H | -8.680591 | -0.448426 | -3.800775 |
| C | -6.149410 | -1.820697 | -1.976119 |
| H | -5.707958 | -2.792505 | -1.745420 |
| C | -7.235367 | -1.746008 | -2.815126 |
| H | -7.653363 | -2.661744 | -3.242776 |
| C | -4.504667 | -2.945930 | 0.664880 |
| C | -3.817719 | -4.130976 | 1.056739 |
| C | -5.856487 | -2.784846 | 1.080885 |
| C | -6.496034 | -3.762539 | 1.804530 |
| H | -6.387679 | -1.865207 | 0.827835 |
| H | -7.533864 | -3.613626 | 2.115825 |
| C | -4.509506 | -5.130003 | 1.795427 |
| C | -5.821988 | -4.956070 | 2.158320 |
| H | -3.970592 | -6.039194 | 2.079221 |
| H | -6.343659 | -5.728288 | 2.730495 |
| C | 2.143525 | 1.767479 | -2.065811 |
| H | 1.106030 | 1.561232 | -1.749659 |
| H | 2.322674 | 2.834572 | -1.893635 |
| H | 2.186277 | 1.570064 | -3.153226 |
| C | 2.575963 | -0.593115 | -1.366016 |
| H | 2.441133 | -0.921636 | -2.411714 |
| H | 3.254939 | -1.295844 | -0.871161 |
| H | 1.595219 | -0.649429 | -0.867099 |
| Charge: | 0 |
| Multiplicity: | 1 |