| Title: | Mannich_S_initial_TS351_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490074 |
| 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_TS351_0 | |||
| C | -2.882356 | -3.353884 | 0.025345 |
| H | -3.502878 | -5.220397 | 0.864527 |
| C | -3.800562 | -4.203115 | 0.591530 |
| C | -4.563279 | -1.557319 | -0.049440 |
| C | -3.293785 | -2.033938 | -0.326509 |
| C | -3.989240 | 0.828920 | 0.169948 |
| C | -4.854121 | -0.125026 | -0.340650 |
| C | -5.259188 | 2.632413 | -0.787912 |
| C | -4.167500 | 2.225842 | -0.057328 |
| H | -5.430018 | 3.699944 | -0.958523 |
| O | -2.905787 | 0.430682 | 0.890196 |
| O | -2.378866 | -1.211294 | -0.906167 |
| P | -1.576225 | -0.111849 | 0.053487 |
| O | -1.014330 | 0.931019 | -0.842993 |
| O | -0.763411 | -0.858788 | 1.077213 |
| H | 4.027407 | -1.591462 | 1.171431 |
| H | 1.215467 | 3.081296 | 3.169796 |
| C | 1.880472 | 2.306693 | 2.778913 |
| C | 3.574166 | 0.360088 | 1.718733 |
| C | 1.359406 | 1.082221 | 2.376970 |
| C | 3.250598 | 2.559233 | 2.680211 |
| C | 4.091929 | 1.579267 | 2.164778 |
| C | 2.197445 | 0.090193 | 1.842928 |
| H | 0.290576 | 0.869887 | 2.445097 |
| H | 3.661993 | 3.514152 | 3.016393 |
| H | 5.166881 | 1.770482 | 2.116332 |
| N | 4.397122 | -0.639061 | 1.135330 |
| C | 5.531064 | -0.381232 | 0.480073 |
| H | 5.853493 | 0.658859 | 0.541097 |
| C | 6.614543 | -1.364284 | 0.339115 |
| C | 8.771531 | -3.131916 | 0.056408 |
| C | 7.929105 | -0.879740 | 0.246670 |
| C | 6.394202 | -2.747957 | 0.299676 |
| C | 7.468524 | -3.621071 | 0.156717 |
| C | 9.000912 | -1.756955 | 0.106449 |
| H | 8.115825 | 0.196658 | 0.302921 |
| H | 5.384521 | -3.159093 | 0.360616 |
| H | 7.281123 | -4.697447 | 0.119751 |
| H | 10.019565 | -1.364937 | 0.042181 |
| H | 9.610907 | -3.823939 | -0.056061 |
| O | 1.756117 | -1.097648 | 1.427777 |
| H | 0.746785 | -1.077406 | 1.310165 |
| C | -3.140305 | 3.185277 | 0.420595 |
| C | 5.245650 | -0.010211 | -1.783177 |
| C | 3.935201 | 0.388548 | -1.536515 |
| O | 3.633270 | 1.594976 | -1.158117 |
| Si | 2.956563 | 3.109491 | -1.638664 |
| C | 1.371442 | 3.367677 | -0.713444 |
| C | 2.756600 | 3.007619 | -3.497268 |
| C | 4.247085 | 4.357761 | -1.121201 |
| O | 2.988516 | -0.520728 | -1.542460 |
| C | 1.620136 | -0.129855 | -1.410487 |
| H | 1.557107 | 3.268174 | 0.370709 |
| H | 0.554657 | 2.670763 | -0.976075 |
| H | 1.031027 | 4.402896 | -0.897239 |
| H | 3.714391 | 2.769316 | -3.993277 |
| H | 2.400817 | 3.974050 | -3.897599 |
| H | 2.016034 | 2.239704 | -3.781911 |
| H | 3.875341 | 5.386480 | -1.277080 |
| H | 4.464283 | 4.244192 | -0.043945 |
| H | 5.190303 | 4.244077 | -1.683169 |
| H | 1.276808 | 0.360651 | -2.334641 |
| H | 1.473078 | 0.541501 | -0.557724 |
| H | 1.058266 | -1.055941 | -1.249480 |
| C | -1.439008 | -3.683584 | -0.089160 |
| C | -0.718174 | -3.949663 | 1.081566 |
| C | 0.667333 | -4.026118 | 1.062313 |
| C | 1.320257 | -3.865477 | -0.154989 |
| C | 0.629068 | -3.684455 | -1.351354 |
| C | -0.754786 | -3.583730 | -1.308213 |
| H | -1.248530 | -4.002872 | 2.035072 |
| H | 1.244716 | -4.149333 | 1.978277 |
| N | 2.775930 | -3.815460 | -0.172900 |
| H | 1.180766 | -3.577699 | -2.286065 |
| H | -1.311238 | -3.376598 | -2.224463 |
| C | -2.629395 | 4.146219 | -0.461974 |
| C | -1.605139 | 5.001091 | -0.075472 |
| C | -1.082013 | 4.880217 | 1.207398 |
| C | -1.595633 | 3.966176 | 2.123058 |
| C | -2.625951 | 3.125071 | 1.724847 |
| H | -3.008535 | 4.190487 | -1.485960 |
| H | -1.186246 | 5.734458 | -0.764926 |
| N | 0.066090 | 5.709013 | 1.589774 |
| H | -1.182409 | 3.914619 | 3.130803 |
| H | -3.021300 | 2.392227 | 2.429358 |
| O | 3.341961 | -3.851014 | -1.243666 |
| O | 3.354409 | -3.727652 | 0.897945 |
| O | 0.523802 | 5.565698 | 2.705034 |
| O | 0.506238 | 6.482932 | 0.764797 |
| C | -5.123265 | -3.774047 | 0.879060 |
| C | -5.501086 | -2.427157 | 0.600998 |
| C | -6.056388 | -4.649429 | 1.499736 |
| C | -7.303993 | -4.208085 | 1.865163 |
| H | -5.754885 | -5.683515 | 1.693617 |
| H | -8.012017 | -4.888882 | 2.345920 |
| C | -6.788358 | -1.993088 | 1.026840 |
| C | -7.664336 | -2.858511 | 1.637255 |
| H | -7.079146 | -0.952570 | 0.871169 |
| H | -8.646630 | -2.498210 | 1.955866 |
| C | -5.945637 | 0.303072 | -1.165300 |
| C | -6.163272 | 1.698592 | -1.357657 |
| C | -6.805590 | -0.609603 | -1.838595 |
| C | -7.847585 | -0.161357 | -2.614507 |
| H | -6.625934 | -1.682170 | -1.740028 |
| H | -8.492384 | -0.882847 | -3.124347 |
| C | -7.259039 | 2.131818 | -2.154229 |
| C | -8.089138 | 1.225364 | -2.765876 |
| H | -7.421622 | 3.206658 | -2.281181 |
| H | -8.925635 | 1.569749 | -3.380390 |
| C | 5.475692 | -1.340317 | -2.454564 |
| H | 6.524127 | -1.659145 | -2.330458 |
| H | 4.825398 | -2.132040 | -2.052108 |
| H | 5.280771 | -1.265366 | -3.542244 |
| C | 6.272995 | 1.063162 | -2.037973 |
| H | 6.233758 | 1.411766 | -3.088589 |
| H | 6.132790 | 1.945076 | -1.391203 |
| H | 7.290265 | 0.667514 | -1.875132 |
| Charge: | 0 |
| Multiplicity: | 1 |