| Title: | Mannich_S_initial_TS129_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489986 |
| 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_S_initial_TS129_1 | |||
| C | 3.281822 | 1.677271 | 1.240843 |
| H | 5.077646 | 2.718392 | 1.752834 |
| C | 4.625921 | 1.752994 | 1.505310 |
| C | 3.497983 | -0.722137 | 0.736406 |
| C | 2.727494 | 0.411975 | 0.903579 |
| C | 1.701370 | -2.448127 | 0.605053 |
| C | 2.879349 | -1.919316 | 0.100611 |
| C | 1.643652 | -4.151799 | -1.091327 |
| C | 1.050807 | -3.574823 | 0.010264 |
| H | 1.199838 | -5.044912 | -1.540415 |
| O | 1.147027 | -1.895851 | 1.717187 |
| O | 1.396723 | 0.367370 | 0.653709 |
| P | 0.363589 | -0.441906 | 1.667680 |
| O | -0.871095 | -0.553264 | 0.780362 |
| O | 0.317174 | 0.121866 | 3.029939 |
| H | -1.092214 | 1.120674 | 0.024355 |
| H | -4.911832 | 4.426474 | 2.983055 |
| C | -4.212329 | 3.933781 | 2.302352 |
| C | -2.413212 | 2.644396 | 0.583662 |
| C | -4.016319 | 2.561735 | 2.389470 |
| C | -3.503148 | 4.678791 | 1.358627 |
| C | -2.608417 | 4.029422 | 0.518753 |
| C | -3.123432 | 1.888971 | 1.541914 |
| H | -4.552612 | 1.956436 | 3.124532 |
| H | -3.615540 | 5.763163 | 1.293334 |
| H | -2.037299 | 4.618682 | -0.202848 |
| N | -1.496921 | 2.012953 | -0.292884 |
| C | -1.248537 | 2.409982 | -1.545680 |
| H | -1.651704 | 3.392520 | -1.798727 |
| C | 0.028104 | 2.088370 | -2.213620 |
| C | 2.488321 | 1.621018 | -3.466037 |
| C | 0.613343 | 3.073268 | -3.021786 |
| C | 0.686781 | 0.865978 | -2.045546 |
| C | 1.908895 | 0.633941 | -2.668533 |
| C | 1.838802 | 2.843750 | -3.641635 |
| H | 0.112934 | 4.038376 | -3.148796 |
| H | 0.266610 | 0.096065 | -1.401321 |
| H | 2.415266 | -0.323691 | -2.520745 |
| H | 2.289114 | 3.623884 | -4.261628 |
| H | 3.451055 | 1.435138 | -3.950704 |
| O | -3.068417 | 0.556703 | 1.657300 |
| H | -2.233682 | 0.121709 | 1.322606 |
| C | -0.242780 | -4.101084 | 0.522557 |
| C | -2.749720 | 1.608312 | -2.925173 |
| C | -2.655346 | 0.333009 | -2.367571 |
| O | -3.225214 | 0.029458 | -1.242941 |
| Si | -4.653262 | -0.843380 | -0.753450 |
| C | -5.248018 | -1.665269 | -2.334246 |
| C | -5.913106 | 0.402552 | -0.175829 |
| C | -4.129326 | -2.075241 | 0.539790 |
| O | -1.838137 | -0.550090 | -2.909607 |
| C | -1.498267 | -1.736718 | -2.194224 |
| H | -6.208361 | -2.178776 | -2.145091 |
| H | -4.542187 | -2.422382 | -2.717782 |
| H | -5.421428 | -0.922007 | -3.133498 |
| H | -6.274053 | 1.035908 | -1.004060 |
| H | -5.503316 | 1.054352 | 0.613194 |
| H | -6.783948 | -0.132759 | 0.245747 |
| H | -4.266925 | -1.658952 | 1.550522 |
| H | -4.710914 | -3.010140 | 0.448550 |
| H | -3.058444 | -2.318930 | 0.432681 |
| H | -2.319951 | -2.468159 | -2.263904 |
| H | -1.276273 | -1.517596 | -1.135723 |
| H | -0.606689 | -2.136360 | -2.697776 |
| C | 2.385456 | 2.865276 | 1.195181 |
| C | 1.367994 | 3.040722 | 2.144060 |
| C | 0.514447 | 4.135325 | 2.063484 |
| C | 0.668407 | 5.026700 | 1.005247 |
| C | 1.648965 | 4.861801 | 0.033289 |
| C | 2.518052 | 3.781362 | 0.144849 |
| H | 1.222021 | 2.293741 | 2.929320 |
| H | -0.281244 | 4.289220 | 2.794026 |
| N | -0.250175 | 6.163334 | 0.892942 |
| H | 1.722381 | 5.571203 | -0.792056 |
| H | 3.291258 | 3.625782 | -0.612391 |
| C | -1.203263 | -4.564301 | -0.393146 |
| C | -2.429971 | -5.058276 | 0.029039 |
| C | -2.697476 | -5.094619 | 1.392173 |
| C | -1.765777 | -4.667310 | 2.330882 |
| C | -0.543775 | -4.168735 | 1.892463 |
| H | -0.996509 | -4.515717 | -1.465039 |
| H | -3.186948 | -5.393671 | -0.680878 |
| N | -4.014458 | -5.560845 | 1.846062 |
| H | -2.007482 | -4.716888 | 3.393303 |
| H | 0.182412 | -3.821307 | 2.626828 |
| O | -0.400914 | 6.655887 | -0.209762 |
| O | -0.815388 | 6.535838 | 1.895709 |
| O | -4.159497 | -5.776451 | 3.027763 |
| O | -4.880629 | -5.695288 | 1.004801 |
| C | 5.442625 | 0.588074 | 1.499503 |
| C | 4.878836 | -0.665448 | 1.121184 |
| C | 6.814728 | 0.650902 | 1.865248 |
| C | 7.595129 | -0.479444 | 1.878224 |
| H | 7.237645 | 1.619665 | 2.148384 |
| H | 8.647805 | -0.419174 | 2.168031 |
| C | 5.708702 | -1.819552 | 1.160862 |
| C | 7.029527 | -1.729153 | 1.530531 |
| H | 5.280414 | -2.791454 | 0.904450 |
| H | 7.646426 | -2.631591 | 1.563525 |
| C | 3.429126 | -2.471625 | -1.106638 |
| C | 2.815115 | -3.619186 | -1.683438 |
| C | 4.538389 | -1.895156 | -1.790137 |
| C | 5.028306 | -2.454180 | -2.946220 |
| H | 4.997041 | -0.986353 | -1.398144 |
| H | 5.877703 | -1.987779 | -3.453261 |
| C | 3.358702 | -4.189745 | -2.868054 |
| C | 4.445012 | -3.624834 | -3.487650 |
| H | 2.883656 | -5.082970 | -3.285345 |
| H | 4.851864 | -4.065909 | -4.401664 |
| C | -2.194468 | 1.843062 | -4.306887 |
| H | -1.935409 | 2.907905 | -4.442012 |
| H | -1.293092 | 1.243971 | -4.501353 |
| H | -2.949825 | 1.591644 | -5.075912 |
| C | -3.936232 | 2.459815 | -2.531396 |
| H | -4.834624 | 2.179170 | -3.114838 |
| H | -4.179950 | 2.372173 | -1.461883 |
| H | -3.737674 | 3.524517 | -2.745589 |
| Charge: | 0 |
| Multiplicity: | 1 |