| Title: | Mannich_R_initial_TS100_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490289 |
| 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_TS100_0 | |||
| C | 3.716376 | -1.771859 | -0.976371 |
| H | 5.494771 | -2.790860 | -1.581923 |
| C | 5.057059 | -1.836675 | -1.272607 |
| C | 3.962169 | 0.611968 | -0.396427 |
| C | 3.176764 | -0.516299 | -0.567160 |
| C | 2.198961 | 2.355714 | -0.305257 |
| C | 3.359703 | 1.826933 | 0.226106 |
| C | 2.081119 | 4.077323 | 1.365109 |
| C | 1.525415 | 3.478191 | 0.260144 |
| H | 1.596786 | 4.952886 | 1.808588 |
| O | 1.641724 | 1.766560 | -1.400994 |
| O | 1.853031 | -0.468646 | -0.265011 |
| P | 0.777822 | 0.382662 | -1.193219 |
| O | -0.362150 | 0.620701 | -0.206707 |
| O | 0.515024 | -0.216205 | -2.519617 |
| H | -1.660969 | -0.496402 | -0.560003 |
| H | -0.779226 | -5.780826 | 1.814652 |
| C | -1.111960 | -4.847781 | 1.352293 |
| C | -1.926278 | -2.447039 | 0.155095 |
| C | -0.526139 | -3.642629 | 1.725845 |
| C | -2.089887 | -4.867425 | 0.357062 |
| C | -2.474127 | -3.672117 | -0.243423 |
| C | -0.913925 | -2.430151 | 1.142479 |
| H | 0.260423 | -3.606925 | 2.483461 |
| H | -2.521724 | -5.812180 | 0.019452 |
| H | -3.207242 | -3.686740 | -1.054440 |
| N | -2.367910 | -1.239894 | -0.436804 |
| C | -3.645706 | -0.964805 | -0.746747 |
| H | -4.332290 | -1.811934 | -0.650944 |
| C | -3.943599 | -0.043118 | -1.865465 |
| C | -4.582959 | 1.628493 | -4.021651 |
| C | -5.162493 | -0.185883 | -2.543406 |
| C | -3.034244 | 0.935296 | -2.294751 |
| C | -3.355667 | 1.755812 | -3.370813 |
| C | -5.485070 | 0.648672 | -3.610540 |
| H | -5.864144 | -0.966539 | -2.235812 |
| H | -2.069538 | 1.063343 | -1.797946 |
| H | -2.634270 | 2.501487 | -3.710259 |
| H | -6.441417 | 0.527346 | -4.126335 |
| H | -4.829185 | 2.291232 | -4.855299 |
| O | -0.351379 | -1.310263 | 1.614643 |
| H | -0.347253 | -0.554101 | 0.968218 |
| C | 0.212886 | 3.903710 | -0.289809 |
| C | -4.619192 | 0.124270 | 0.835433 |
| C | -4.171376 | -0.803227 | 1.781934 |
| O | -3.027591 | -0.716649 | 2.373371 |
| Si | -2.282975 | 0.123390 | 3.701285 |
| C | -1.263157 | 1.547543 | 3.064445 |
| C | -1.304602 | -1.162593 | 4.625141 |
| C | -3.747987 | 0.728399 | 4.706650 |
| O | -4.868741 | -1.907472 | 1.975751 |
| C | -4.325145 | -2.938939 | 2.791579 |
| H | -1.895582 | 2.441627 | 2.935746 |
| H | -0.782135 | 1.323440 | 2.096519 |
| H | -0.466059 | 1.791055 | 3.790248 |
| H | -0.926866 | -0.738923 | 5.573527 |
| H | -0.445499 | -1.486233 | 4.015791 |
| H | -1.918808 | -2.046786 | 4.868186 |
| H | -3.399687 | 1.281317 | 5.597950 |
| H | -4.376248 | -0.108845 | 5.060034 |
| H | -4.387662 | 1.412719 | 4.120908 |
| H | -4.257636 | -2.604922 | 3.840084 |
| H | -3.330612 | -3.243783 | 2.428512 |
| H | -5.030811 | -3.775952 | 2.713682 |
| C | 2.853489 | -2.985499 | -1.010352 |
| C | 1.689905 | -3.034161 | -1.792681 |
| C | 0.896116 | -4.175303 | -1.805447 |
| C | 1.267146 | -5.264528 | -1.024158 |
| C | 2.413570 | -5.247405 | -0.237339 |
| C | 3.206439 | -4.104343 | -0.242297 |
| H | 1.388685 | -2.167491 | -2.387905 |
| H | -0.011636 | -4.222816 | -2.407728 |
| N | 0.417780 | -6.460938 | -1.015932 |
| H | 2.666820 | -6.117143 | 0.369955 |
| H | 4.105580 | -4.068892 | 0.379195 |
| C | -0.871510 | 4.071167 | 0.580874 |
| C | -2.144861 | 4.349630 | 0.099494 |
| C | -2.321411 | 4.489519 | -1.272230 |
| C | -1.252550 | 4.397880 | -2.159896 |
| C | 0.008700 | 4.091398 | -1.665092 |
| H | -0.719313 | 3.930094 | 1.652707 |
| H | -3.002110 | 4.438118 | 0.767696 |
| N | -3.672967 | 4.719497 | -1.798194 |
| H | -1.419817 | 4.551941 | -3.226499 |
| H | 0.843507 | 3.977845 | -2.358317 |
| O | -0.458689 | -6.539335 | -1.849757 |
| O | 0.635547 | -7.302294 | -0.167886 |
| O | -4.602275 | 4.628992 | -1.022531 |
| O | -3.783637 | 4.976827 | -2.977358 |
| C | 5.884441 | -0.682921 | -1.236016 |
| C | 5.334895 | 0.560253 | -0.808853 |
| C | 7.248853 | -0.743830 | -1.631343 |
| C | 8.035878 | 0.381479 | -1.627397 |
| H | 7.659198 | -1.706754 | -1.950732 |
| H | 9.082551 | 0.323944 | -1.938854 |
| C | 6.170690 | 1.711332 | -0.836724 |
| H | 5.754631 | 2.679179 | -0.548315 |
| C | 7.483297 | 1.624072 | -1.234784 |
| H | 8.104092 | 2.524270 | -1.255512 |
| C | 3.892559 | 2.414416 | 1.424225 |
| C | 3.261025 | 3.570689 | 1.969780 |
| C | 5.005295 | 1.868281 | 2.123881 |
| C | 5.490151 | 2.464712 | 3.263345 |
| H | 5.474567 | 0.955835 | 1.752535 |
| H | 6.345081 | 2.022542 | 3.782639 |
| C | 3.795382 | 4.174449 | 3.141373 |
| C | 4.890493 | 3.640473 | 3.773903 |
| H | 3.308075 | 5.070958 | 3.537146 |
| H | 5.291244 | 4.110632 | 4.676255 |
| C | -6.091276 | 0.113067 | 0.495103 |
| H | -6.283932 | 0.735530 | -0.392630 |
| H | -6.469720 | -0.904256 | 0.303595 |
| H | -6.684530 | 0.535091 | 1.327980 |
| C | -3.919036 | 1.462153 | 0.804873 |
| H | -4.131042 | 2.054825 | 1.715439 |
| H | -2.824338 | 1.354849 | 0.712724 |
| H | -4.271144 | 2.059694 | -0.051205 |
| Charge: | 0 |
| Multiplicity: | 1 |