| Title: | Mannich_R_initial_TS394_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490409 |
| 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_TS394_0 | |||
| C | -3.318003 | -2.744798 | 0.784233 |
| H | -4.409787 | -4.205896 | 1.897830 |
| C | -4.394289 | -3.179125 | 1.519131 |
| C | -4.390697 | -0.555857 | 0.480617 |
| C | -3.316051 | -1.409707 | 0.280911 |
| C | -3.330245 | 1.612603 | -0.042328 |
| C | -4.410754 | 0.768752 | -0.200850 |
| C | -4.269048 | 3.274766 | -1.493846 |
| C | -3.228502 | 2.873491 | -0.692489 |
| H | -4.219563 | 4.244917 | -1.997841 |
| O | -2.272004 | 1.190369 | 0.710998 |
| O | -2.255255 | -1.035250 | -0.481094 |
| P | -1.221379 | 0.203044 | -0.092653 |
| O | -0.702287 | 0.789633 | -1.347488 |
| O | -0.254983 | -0.288252 | 0.977311 |
| H | 1.297281 | 0.054103 | 0.162095 |
| H | 3.517765 | 5.184010 | 1.895859 |
| C | 3.246391 | 4.208754 | 1.484918 |
| C | 2.525097 | 1.710299 | 0.451912 |
| C | 2.378042 | 3.379691 | 2.190144 |
| C | 3.719372 | 3.819192 | 0.231579 |
| C | 3.345897 | 2.575949 | -0.276685 |
| C | 1.985196 | 2.131833 | 1.689824 |
| H | 1.971678 | 3.679458 | 3.159546 |
| H | 4.344869 | 4.490749 | -0.361314 |
| H | 3.673840 | 2.271335 | -1.274469 |
| N | 2.240565 | 0.417469 | -0.036058 |
| C | 3.149700 | -0.417441 | -0.567183 |
| H | 4.078892 | 0.071687 | -0.870588 |
| C | 2.708016 | -1.475454 | -1.507523 |
| C | 1.958665 | -3.483314 | -3.313419 |
| C | 3.597397 | -1.912400 | -2.497719 |
| C | 1.431466 | -2.045207 | -1.443114 |
| C | 1.061200 | -3.041210 | -2.342272 |
| C | 3.229385 | -2.911741 | -3.393683 |
| H | 4.592978 | -1.461535 | -2.568382 |
| H | 0.712435 | -1.722538 | -0.688862 |
| H | 0.054873 | -3.464111 | -2.280172 |
| H | 3.934544 | -3.243654 | -4.160522 |
| H | 1.665567 | -4.269299 | -4.014807 |
| O | 1.173459 | 1.382278 | 2.443960 |
| H | 0.610293 | 0.736908 | 1.929526 |
| C | -1.999920 | 3.696821 | -0.540810 |
| C | 3.908347 | -1.612638 | 0.985885 |
| C | 4.876252 | -0.666258 | 1.359823 |
| O | 6.073349 | -0.623027 | 0.864428 |
| Si | 7.265332 | -0.228570 | -0.311010 |
| C | 7.687129 | -1.798551 | -1.225620 |
| C | 8.702337 | 0.399116 | 0.699194 |
| C | 6.578823 | 1.094241 | -1.438476 |
| O | 4.555415 | 0.242272 | 2.245465 |
| C | 5.376163 | 1.380896 | 2.455216 |
| H | 6.858607 | -2.147222 | -1.865563 |
| H | 7.940209 | -2.612081 | -0.523714 |
| H | 8.564179 | -1.628341 | -1.876468 |
| H | 8.451188 | 1.338474 | 1.221627 |
| H | 9.573042 | 0.599453 | 0.049219 |
| H | 9.010489 | -0.343862 | 1.455506 |
| H | 7.401260 | 1.505196 | -2.052694 |
| H | 6.138323 | 1.931721 | -0.869658 |
| H | 5.813399 | 0.710309 | -2.134931 |
| H | 5.418852 | 1.992134 | 1.538459 |
| H | 6.386015 | 1.077891 | 2.775018 |
| H | 4.878896 | 1.958235 | 3.244337 |
| C | -2.180692 | -3.658815 | 0.488892 |
| C | -0.911002 | -3.417283 | 1.031781 |
| C | 0.142860 | -4.281942 | 0.764231 |
| C | -0.071046 | -5.374279 | -0.069047 |
| C | -1.320881 | -5.647599 | -0.613695 |
| C | -2.374711 | -4.785696 | -0.321485 |
| H | -0.743796 | -2.523839 | 1.639040 |
| H | 1.137533 | -4.113300 | 1.175538 |
| N | 1.069995 | -6.232459 | -0.418986 |
| H | -1.452455 | -6.513067 | -1.264071 |
| H | -3.363268 | -4.974971 | -0.748459 |
| C | -1.241138 | 4.017912 | -1.672922 |
| C | -0.106763 | 4.813996 | -1.566595 |
| C | 0.256670 | 5.293233 | -0.312573 |
| C | -0.460465 | 4.968602 | 0.835513 |
| C | -1.582993 | 4.157982 | 0.715052 |
| H | -1.531923 | 3.610343 | -2.643540 |
| H | 0.497210 | 5.067125 | -2.438318 |
| N | 1.418809 | 6.180776 | -0.200142 |
| H | -0.136160 | 5.355126 | 1.801786 |
| H | -2.150208 | 3.883685 | 1.607422 |
| O | 2.156646 | -5.941156 | 0.036805 |
| O | 0.862468 | -7.175836 | -1.150383 |
| O | 2.127291 | 6.315636 | -1.175582 |
| O | 1.604065 | 6.736543 | 0.862716 |
| C | -5.466556 | -2.309090 | 1.845797 |
| C | -5.457249 | -0.976755 | 1.343130 |
| C | -6.535195 | -2.736720 | 2.680591 |
| C | -7.545778 | -1.874951 | 3.028490 |
| H | -6.531126 | -3.766551 | 3.051011 |
| H | -8.360726 | -2.211776 | 3.675266 |
| C | -6.507304 | -0.102211 | 1.742276 |
| H | -6.496813 | 0.934280 | 1.398636 |
| C | -7.521053 | -0.538981 | 2.560711 |
| H | -8.312603 | 0.154402 | 2.858791 |
| C | -5.469081 | 1.165825 | -1.086580 |
| C | -5.401391 | 2.445286 | -1.711612 |
| C | -6.566525 | 0.319506 | -1.410271 |
| C | -7.559309 | 0.739404 | -2.263194 |
| H | -6.614385 | -0.682499 | -0.980256 |
| H | -8.390330 | 0.068125 | -2.497799 |
| C | -6.450356 | 2.856590 | -2.578850 |
| C | -7.511900 | 2.027829 | -2.846182 |
| H | -6.389241 | 3.846798 | -3.040826 |
| H | -8.310863 | 2.353019 | -3.518399 |
| C | 2.698392 | -1.739161 | 1.879614 |
| H | 2.899953 | -2.454516 | 2.698306 |
| H | 2.396713 | -0.781583 | 2.324484 |
| H | 1.842769 | -2.122521 | 1.302713 |
| C | 4.415942 | -2.912330 | 0.400739 |
| H | 3.584860 | -3.495738 | -0.026205 |
| H | 5.163770 | -2.765229 | -0.392283 |
| H | 4.877838 | -3.529851 | 1.193718 |
| Charge: | 0 |
| Multiplicity: | 1 |