| Title: | Mannich_R_initial_TS205_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490344 |
| 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_TS205_0 | |||
| C | -2.620575 | 2.766063 | -0.861149 |
| H | -3.611272 | 4.407103 | -1.811358 |
| C | -3.682371 | 3.362180 | -1.493983 |
| C | -3.913867 | 0.678610 | -0.618250 |
| C | -2.754340 | 1.409581 | -0.454522 |
| C | -2.942749 | -1.593191 | -0.415293 |
| C | -3.945600 | -0.705929 | -0.064454 |
| C | -3.795956 | -3.297409 | 1.054332 |
| C | -2.837598 | -2.895383 | 0.155575 |
| H | -3.740846 | -4.298200 | 1.493757 |
| O | -1.998269 | -1.229990 | -1.326972 |
| O | -1.653010 | 0.807052 | 0.078749 |
| P | -0.799634 | -0.156665 | -0.964974 |
| O | 0.238442 | -0.789961 | -0.049241 |
| O | -0.397957 | 0.520451 | -2.218065 |
| H | 1.329494 | 0.462156 | 0.754991 |
| H | 0.277768 | 1.089654 | 6.481317 |
| C | 0.607245 | 1.081865 | 5.438620 |
| C | 1.447187 | 1.025221 | 2.764969 |
| C | 0.200675 | 0.057026 | 4.595279 |
| C | 1.417997 | 2.105862 | 4.945740 |
| C | 1.820114 | 2.074180 | 3.616240 |
| C | 0.598989 | 0.002589 | 3.251003 |
| H | -0.446487 | -0.748423 | 4.950902 |
| H | 1.727955 | 2.934423 | 5.587326 |
| H | 2.429847 | 2.893256 | 3.225939 |
| N | 1.904192 | 0.997991 | 1.422700 |
| C | 3.039343 | 1.548170 | 0.986544 |
| H | 3.564800 | 2.179169 | 1.703381 |
| C | 3.219848 | 1.914422 | -0.425087 |
| C | 3.482786 | 2.804416 | -3.068070 |
| C | 4.126585 | 2.937303 | -0.745131 |
| C | 2.461639 | 1.335435 | -1.448110 |
| C | 2.580095 | 1.787389 | -2.758028 |
| C | 4.258919 | 3.377311 | -2.057970 |
| H | 4.697752 | 3.427039 | 0.047899 |
| H | 1.746694 | 0.542241 | -1.240557 |
| H | 1.934850 | 1.346423 | -3.521758 |
| H | 4.950792 | 4.191721 | -2.286710 |
| H | 3.572474 | 3.165617 | -4.096794 |
| O | 0.170529 | -1.047205 | 2.540472 |
| H | 0.159388 | -0.931460 | 1.550032 |
| C | -1.654987 | -3.733840 | -0.163915 |
| C | 4.801546 | 0.129858 | 1.343197 |
| C | 4.027751 | -0.910633 | 0.844034 |
| O | 3.929449 | -1.174666 | -0.418606 |
| Si | 4.127781 | -2.034394 | -1.890486 |
| C | 2.409625 | -2.261237 | -2.572673 |
| C | 4.997142 | -3.640318 | -1.493162 |
| C | 5.197227 | -0.940493 | -2.962160 |
| O | 3.240697 | -1.555902 | 1.679694 |
| C | 2.426838 | -2.630347 | 1.221042 |
| H | 2.436412 | -2.914436 | -3.463548 |
| H | 1.944360 | -1.301184 | -2.855114 |
| H | 1.745323 | -2.729467 | -1.828117 |
| H | 5.955651 | -3.449149 | -0.977959 |
| H | 5.224007 | -4.174545 | -2.433758 |
| H | 4.402537 | -4.331018 | -0.871313 |
| H | 4.767331 | 0.073362 | -3.040020 |
| H | 5.274586 | -1.358466 | -3.982518 |
| H | 6.219810 | -0.854150 | -2.554719 |
| H | 1.735330 | -2.289081 | 0.436995 |
| H | 1.847591 | -2.940987 | 2.097764 |
| H | 3.055006 | -3.464786 | 0.867234 |
| C | -1.337763 | 3.454976 | -0.561949 |
| C | -0.540012 | 3.991811 | -1.578395 |
| C | 0.681492 | 4.590964 | -1.280940 |
| C | 1.102275 | 4.624412 | 0.044164 |
| C | 0.332879 | 4.095869 | 1.076841 |
| C | -0.887910 | 3.517848 | 0.765691 |
| H | -0.863049 | 3.902411 | -2.618173 |
| H | 1.321960 | 4.999919 | -2.063396 |
| N | 2.404599 | 5.208180 | 0.367833 |
| H | 0.688155 | 4.137587 | 2.106560 |
| H | -1.497003 | 3.090116 | 1.565230 |
| C | -0.865021 | -4.237470 | 0.878094 |
| C | 0.309022 | -4.932364 | 0.610169 |
| C | 0.691179 | -5.109268 | -0.715199 |
| C | -0.100168 | -4.670063 | -1.773918 |
| C | -1.271682 | -3.982798 | -1.490602 |
| H | -1.144054 | -4.028175 | 1.913918 |
| H | 0.949566 | -5.298766 | 1.412928 |
| N | 1.999983 | -5.703021 | -1.006643 |
| H | 0.224938 | -4.839952 | -2.800571 |
| H | -1.883263 | -3.602865 | -2.310441 |
| O | 2.922680 | 5.936834 | -0.447462 |
| O | 2.904796 | 4.912703 | 1.438854 |
| O | 2.715227 | -5.984399 | -0.064026 |
| O | 2.313419 | -5.846195 | -2.168414 |
| C | -4.880537 | 2.641436 | -1.756289 |
| C | -5.002253 | 1.286191 | -1.327147 |
| C | -5.959466 | 3.247512 | -2.456067 |
| C | -7.101306 | 2.540844 | -2.744643 |
| H | -5.859242 | 4.290778 | -2.770963 |
| H | -7.921845 | 3.017413 | -3.288170 |
| C | -6.188137 | 0.575782 | -1.661242 |
| H | -6.278556 | -0.473337 | -1.370701 |
| C | -7.209068 | 1.186094 | -2.350132 |
| H | -8.109610 | 0.618228 | -2.600434 |
| C | -4.908503 | -1.110253 | 0.920706 |
| C | -4.847713 | -2.432205 | 1.451658 |
| C | -5.906141 | -0.231545 | 1.430123 |
| C | -6.816983 | -0.658144 | 2.366730 |
| H | -5.942184 | 0.800270 | 1.076546 |
| H | -7.571731 | 0.038415 | 2.742580 |
| C | -5.812146 | -2.848605 | 2.410261 |
| C | -6.782485 | -1.985888 | 2.855452 |
| H | -5.758368 | -3.870967 | 2.796909 |
| H | -7.516847 | -2.314721 | 3.595940 |
| C | 4.951479 | 0.272740 | 2.838866 |
| H | 5.766313 | -0.374160 | 3.217830 |
| H | 5.218538 | 1.311717 | 3.102515 |
| H | 4.030736 | 0.006649 | 3.379176 |
| C | 5.936409 | 0.653179 | 0.504409 |
| H | 6.853279 | 0.055773 | 0.677268 |
| H | 5.709627 | 0.632467 | -0.571682 |
| H | 6.178593 | 1.694283 | 0.778871 |
| Charge: | 0 |
| Multiplicity: | 1 |