| Title: | Mannich_R_initial_TS0_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490239 |
| 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_TS0_0 | |||
| C | 1.371318 | 3.077068 | -0.536419 |
| H | 1.389327 | 4.847483 | 0.666948 |
| C | 1.912059 | 3.922647 | 0.407677 |
| C | 3.297985 | 1.563825 | -0.241765 |
| C | 2.115968 | 1.906490 | -0.879941 |
| C | 3.137352 | -0.882451 | -0.441092 |
| C | 3.923753 | 0.248522 | -0.554982 |
| C | 4.958623 | -2.346449 | -0.999136 |
| C | 3.641867 | -2.196692 | -0.643797 |
| H | 5.368651 | -3.348524 | -1.157604 |
| O | 1.807508 | -0.752054 | -0.161165 |
| O | 1.636259 | 1.084017 | -1.851314 |
| P | 0.844783 | -0.314983 | -1.448385 |
| O | 0.925054 | -1.256530 | -2.581338 |
| O | -0.463030 | 0.060623 | -0.775781 |
| H | -1.454947 | 0.923695 | 0.328764 |
| H | -6.805025 | 2.221221 | -1.667679 |
| C | -5.891465 | 1.961826 | -1.126866 |
| C | -3.512629 | 1.328913 | 0.210048 |
| C | -4.912538 | 1.205069 | -1.757013 |
| C | -5.687774 | 2.421509 | 0.175367 |
| C | -4.498827 | 2.111363 | 0.823835 |
| C | -3.707252 | 0.878033 | -1.115627 |
| H | -5.039549 | 0.861486 | -2.786150 |
| H | -6.433114 | 3.049153 | 0.669052 |
| H | -4.312700 | 2.510070 | 1.824825 |
| N | -2.307293 | 1.047042 | 0.897792 |
| C | -2.226976 | 0.781984 | 2.204875 |
| H | -3.149676 | 0.943876 | 2.769126 |
| C | -0.977039 | 1.049082 | 2.943500 |
| C | 1.332449 | 1.633222 | 4.418398 |
| C | -1.068577 | 1.428276 | 4.290729 |
| C | 0.287214 | 0.968029 | 2.341113 |
| C | 1.431787 | 1.247947 | 3.080811 |
| C | 0.078771 | 1.726037 | 5.022709 |
| H | -2.050733 | 1.501351 | 4.767543 |
| H | 0.390661 | 0.661696 | 1.298411 |
| H | 2.410360 | 1.165998 | 2.602907 |
| H | -0.008524 | 2.031873 | 6.068921 |
| H | 2.237327 | 1.863814 | 4.987542 |
| O | -2.842152 | 0.134438 | -1.803957 |
| H | -1.924616 | 0.060585 | -1.413477 |
| C | 2.697300 | -3.333948 | -0.475533 |
| C | -2.344562 | -1.411648 | 2.607074 |
| C | -3.446035 | -1.489591 | 1.758945 |
| O | -3.342601 | -1.678410 | 0.482389 |
| Si | -3.238314 | -3.046715 | -0.598884 |
| C | -1.572460 | -3.094501 | -1.407053 |
| C | -4.610477 | -2.775569 | -1.830964 |
| C | -3.517470 | -4.530599 | 0.508681 |
| O | -4.649546 | -1.216511 | 2.242170 |
| C | -5.762411 | -1.172463 | 1.360081 |
| H | -1.414236 | -2.286088 | -2.137243 |
| H | -1.480266 | -4.058181 | -1.941826 |
| H | -0.749672 | -3.043087 | -0.676554 |
| H | -4.599444 | -3.578945 | -2.589638 |
| H | -4.443518 | -1.814645 | -2.347447 |
| H | -5.610417 | -2.760345 | -1.365361 |
| H | -3.456627 | -5.461685 | -0.083912 |
| H | -4.505349 | -4.507097 | 1.002775 |
| H | -2.742185 | -4.606017 | 1.291670 |
| H | -6.011983 | -2.187167 | 1.007800 |
| H | -5.562759 | -0.514487 | 0.499520 |
| H | -6.594577 | -0.774441 | 1.955284 |
| C | 0.021276 | 3.350783 | -1.099385 |
| C | -0.967680 | 3.888498 | -0.257407 |
| C | -2.235139 | 4.197106 | -0.735288 |
| C | -2.529724 | 3.924280 | -2.065544 |
| C | -1.588751 | 3.361431 | -2.920540 |
| C | -0.312723 | 3.091391 | -2.438371 |
| H | -0.748170 | 4.048928 | 0.801231 |
| H | -3.005180 | 4.618280 | -0.088624 |
| N | -3.874195 | 4.230477 | -2.574338 |
| H | -1.859479 | 3.146865 | -3.954734 |
| H | 0.431701 | 2.665148 | -3.110582 |
| C | 2.240056 | -4.050101 | -1.586655 |
| C | 1.266166 | -5.032702 | -1.441396 |
| C | 0.759735 | -5.290115 | -0.172206 |
| C | 1.223706 | -4.621847 | 0.957419 |
| C | 2.190035 | -3.638028 | 0.794998 |
| H | 2.604107 | -3.787390 | -2.581881 |
| H | 0.866026 | -5.566395 | -2.303915 |
| N | -0.361684 | -6.225728 | -0.023580 |
| H | 0.806783 | -4.858170 | 1.936728 |
| H | 2.538816 | -3.072731 | 1.662942 |
| O | -4.611669 | 4.875233 | -1.859614 |
| O | -4.164127 | 3.824691 | -3.678788 |
| O | -0.881289 | -6.651723 | -1.034303 |
| O | -0.724913 | -6.499173 | 1.101522 |
| C | 3.114305 | 3.621342 | 1.093038 |
| C | 3.804441 | 2.411797 | 0.796717 |
| C | 3.596894 | 4.469783 | 2.127334 |
| C | 4.697748 | 4.120808 | 2.869311 |
| H | 3.060370 | 5.400792 | 2.334123 |
| H | 5.055996 | 4.775708 | 3.668395 |
| C | 4.929815 | 2.068132 | 1.598861 |
| H | 5.449047 | 1.125225 | 1.418878 |
| C | 5.361527 | 2.898123 | 2.606038 |
| H | 6.225549 | 2.609166 | 3.211187 |
| C | 5.283084 | 0.094650 | -0.982637 |
| C | 5.801886 | -1.217420 | -1.189536 |
| C | 6.129859 | 1.205781 | -1.251359 |
| C | 7.427603 | 1.023007 | -1.665158 |
| H | 5.733289 | 2.216916 | -1.134847 |
| H | 8.058381 | 1.892249 | -1.871550 |
| C | 7.151982 | -1.373549 | -1.606920 |
| C | 7.951572 | -0.280717 | -1.835713 |
| H | 7.541306 | -2.385697 | -1.753659 |
| H | 8.986777 | -0.413788 | -2.161968 |
| C | -2.576316 | -1.489781 | 4.095423 |
| H | -1.693299 | -1.120082 | 4.642234 |
| H | -3.456608 | -0.908108 | 4.414181 |
| H | -2.742326 | -2.538028 | 4.408860 |
| C | -1.034298 | -1.938616 | 2.076033 |
| H | -1.046447 | -3.042293 | 1.993799 |
| H | -0.798197 | -1.525639 | 1.081426 |
| H | -0.208715 | -1.670183 | 2.754810 |
| Charge: | 0 |
| Multiplicity: | 1 |