| Title: | Mannich_R_initial_TS335_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490390 |
| 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_TS335_0 | |||
| C | 2.381818 | 2.975903 | -0.242861 |
| H | 3.066913 | 4.445366 | 1.154246 |
| C | 3.167208 | 3.415627 | 0.799638 |
| C | 3.479846 | 0.776834 | -0.110376 |
| C | 2.576057 | 1.639257 | -0.704305 |
| C | 2.435354 | -1.382572 | -0.657566 |
| C | 3.584051 | -0.617335 | -0.618513 |
| C | 3.628907 | -3.311817 | -1.447183 |
| C | 2.443084 | -2.753273 | -1.035173 |
| H | 3.659131 | -4.368418 | -1.730858 |
| O | 1.240275 | -0.810184 | -0.341763 |
| O | 1.828764 | 1.187708 | -1.753909 |
| P | 0.542831 | 0.188586 | -1.478141 |
| O | 0.175341 | -0.519974 | -2.719306 |
| O | -0.492597 | 0.940564 | -0.649598 |
| H | -1.138965 | -0.158543 | 0.574253 |
| H | 2.629922 | 0.278438 | 4.959688 |
| C | 1.811730 | 0.084852 | 4.260871 |
| C | -0.256139 | -0.393079 | 2.435951 |
| C | 1.396210 | 1.090447 | 3.393647 |
| C | 1.196762 | -1.166402 | 4.222048 |
| C | 0.176975 | -1.400367 | 3.302927 |
| C | 0.362847 | 0.876533 | 2.477430 |
| H | 1.870431 | 2.074668 | 3.400070 |
| H | 1.523223 | -1.969177 | 4.888099 |
| H | -0.280181 | -2.392569 | 3.241724 |
| N | -1.264896 | -0.644988 | 1.476328 |
| C | -2.334951 | -1.427708 | 1.641999 |
| H | -2.378648 | -1.962433 | 2.595734 |
| C | -2.896791 | -2.156261 | 0.482250 |
| C | -3.920821 | -3.634291 | -1.671210 |
| C | -3.775111 | -3.225848 | 0.704326 |
| C | -2.536574 | -1.837654 | -0.835441 |
| C | -3.037974 | -2.578448 | -1.901094 |
| C | -4.292886 | -3.952755 | -0.364160 |
| H | -4.034991 | -3.515431 | 1.726021 |
| H | -1.854287 | -1.018026 | -1.061641 |
| H | -2.709674 | -2.328392 | -2.913278 |
| H | -4.952211 | -4.802952 | -0.172173 |
| H | -4.299446 | -4.230328 | -2.505860 |
| O | -0.039392 | 1.907710 | 1.710660 |
| H | -0.222392 | 1.627076 | 0.767041 |
| C | 1.206177 | -3.564558 | -0.909680 |
| C | -3.935027 | -0.167052 | 2.428406 |
| C | -4.378207 | 0.147541 | 1.140294 |
| O | -3.734874 | 0.952146 | 0.354763 |
| Si | -3.872917 | 2.581231 | -0.254788 |
| C | -5.708503 | 2.944389 | -0.375351 |
| C | -3.032470 | 2.507424 | -1.905973 |
| C | -3.078018 | 3.691875 | 1.006152 |
| O | -5.408037 | -0.519639 | 0.658297 |
| C | -5.716712 | -0.553432 | -0.728863 |
| H | -6.193843 | 2.395005 | -1.199661 |
| H | -5.849251 | 4.023445 | -0.570013 |
| H | -6.239121 | 2.707402 | 0.564621 |
| H | -3.096109 | 3.476797 | -2.431274 |
| H | -3.506543 | 1.746724 | -2.551622 |
| H | -1.972793 | 2.226107 | -1.773691 |
| H | -3.621362 | 3.656243 | 1.966568 |
| H | -3.110156 | 4.731490 | 0.633055 |
| H | -2.025607 | 3.413286 | 1.187206 |
| H | -5.920441 | -1.604600 | -0.980104 |
| H | -4.877630 | -0.188131 | -1.337041 |
| H | -6.616321 | 0.057076 | -0.903966 |
| C | 1.295351 | 3.832595 | -0.780952 |
| C | 0.552394 | 4.615003 | 0.116728 |
| C | -0.519659 | 5.382950 | -0.314647 |
| C | -0.871730 | 5.342170 | -1.658554 |
| C | -0.136421 | 4.607043 | -2.584355 |
| C | 0.950047 | 3.862711 | -2.142263 |
| H | 0.779677 | 4.575098 | 1.183540 |
| H | -1.104789 | 5.978930 | 0.385135 |
| N | -2.084141 | 6.041723 | -2.095029 |
| H | -0.431222 | 4.607733 | -3.634219 |
| H | 1.519738 | 3.273746 | -2.861004 |
| C | 0.682780 | -4.264354 | -2.002379 |
| C | -0.420111 | -5.098620 | -1.847804 |
| C | -0.987334 | -5.230633 | -0.585015 |
| C | -0.503784 | -4.527651 | 0.515024 |
| C | 0.584685 | -3.684365 | 0.342101 |
| H | 1.140840 | -4.142141 | -2.986875 |
| H | -0.841543 | -5.649837 | -2.689018 |
| N | -2.126508 | -6.136589 | -0.404239 |
| H | -0.980104 | -4.658005 | 1.487426 |
| H | 0.980160 | -3.121825 | 1.191934 |
| O | -2.773387 | 6.565910 | -1.241614 |
| O | -2.348150 | 6.036591 | -3.278318 |
| O | -2.607480 | -6.646814 | -1.393543 |
| O | -2.529889 | -6.318340 | 0.725926 |
| C | 4.075566 | 2.561766 | 1.471321 |
| C | 4.210783 | 1.212037 | 1.041496 |
| C | 4.798502 | 3.009577 | 2.611605 |
| C | 5.594128 | 2.146442 | 3.323404 |
| H | 4.694570 | 4.053803 | 2.922515 |
| H | 6.138861 | 2.497275 | 4.204400 |
| C | 5.029128 | 0.338283 | 1.810464 |
| H | 5.110640 | -0.710932 | 1.520250 |
| C | 5.698554 | 0.792589 | 2.921169 |
| H | 6.314357 | 0.100629 | 3.502640 |
| C | 4.812653 | -1.188574 | -1.084653 |
| C | 4.827015 | -2.550945 | -1.502655 |
| C | 6.017391 | -0.438582 | -1.184808 |
| C | 7.174733 | -1.018576 | -1.646667 |
| H | 6.014378 | 0.615520 | -0.898815 |
| H | 8.088011 | -0.421420 | -1.720341 |
| C | 6.042023 | -3.124976 | -1.966811 |
| C | 7.193293 | -2.379539 | -2.035286 |
| H | 6.041375 | -4.174488 | -2.276847 |
| H | 8.121251 | -2.830149 | -2.398190 |
| C | -4.790069 | -1.071781 | 3.281475 |
| H | -5.568416 | -0.490346 | 3.810914 |
| H | -5.302428 | -1.844952 | 2.690683 |
| H | -4.175246 | -1.563447 | 4.056459 |
| C | -3.111589 | 0.853501 | 3.171791 |
| H | -2.531848 | 0.370464 | 3.976349 |
| H | -2.404773 | 1.382677 | 2.516250 |
| H | -3.767477 | 1.607207 | 3.648014 |
| Charge: | 0 |
| Multiplicity: | 1 |