| Title: | Mannich_S_initial_TS420_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490101 |
| 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_S_initial_TS420_0 | |||
| C | -3.052323 | -3.294505 | 0.101847 |
| H | -3.947421 | -5.021900 | 0.991441 |
| C | -4.100760 | -3.994959 | 0.645313 |
| C | -4.515768 | -1.338380 | -0.233626 |
| C | -3.291599 | -1.964421 | -0.349401 |
| C | -3.759798 | 1.029732 | -0.195786 |
| C | -4.639228 | 0.075951 | -0.689326 |
| C | -4.940089 | 2.806699 | -1.320770 |
| C | -3.914844 | 2.420321 | -0.489632 |
| H | -5.074996 | 3.868210 | -1.550889 |
| O | -2.763593 | 0.671101 | 0.654871 |
| O | -2.240589 | -1.265737 | -0.860622 |
| P | -1.462598 | -0.251537 | 0.188312 |
| O | -0.479593 | 0.525581 | -0.615816 |
| O | -1.079644 | -1.006589 | 1.433667 |
| H | 3.317311 | -1.443211 | 1.728231 |
| H | 0.719803 | 3.468213 | 2.944691 |
| C | 1.377776 | 2.639080 | 2.673094 |
| C | 3.056636 | 0.547425 | 1.955452 |
| C | 0.866693 | 1.345190 | 2.608135 |
| C | 2.724449 | 2.893661 | 2.399076 |
| C | 3.567650 | 1.840249 | 2.052407 |
| C | 1.703352 | 0.278986 | 2.251476 |
| H | -0.186159 | 1.140626 | 2.815136 |
| H | 3.113774 | 3.912545 | 2.466508 |
| H | 4.624605 | 2.030877 | 1.849957 |
| N | 3.811807 | -0.570478 | 1.552407 |
| C | 4.820478 | -0.570965 | 0.669382 |
| H | 5.366239 | 0.372494 | 0.590256 |
| C | 5.655896 | -1.776970 | 0.527286 |
| C | 7.271485 | -4.031319 | 0.145530 |
| C | 6.974563 | -1.636454 | 0.074351 |
| C | 5.161935 | -3.059168 | 0.796519 |
| C | 5.960508 | -4.180978 | 0.597907 |
| C | 7.779916 | -2.756524 | -0.109194 |
| H | 7.365618 | -0.638261 | -0.145421 |
| H | 4.141398 | -3.212342 | 1.158015 |
| H | 5.533883 | -5.168764 | 0.784913 |
| H | 8.808661 | -2.635111 | -0.459315 |
| H | 7.900172 | -4.912424 | -0.010301 |
| O | 1.316115 | -0.992120 | 2.156387 |
| H | 0.315723 | -1.060607 | 1.925533 |
| C | -3.013910 | 3.436487 | 0.119078 |
| C | 3.914783 | -0.523305 | -1.327552 |
| C | 4.174639 | 0.853893 | -1.444490 |
| O | 5.389029 | 1.229710 | -1.767337 |
| Si | 6.000968 | 2.852013 | -1.932060 |
| C | 5.935096 | 3.690405 | -0.263247 |
| C | 5.013872 | 3.741534 | -3.244523 |
| C | 7.757093 | 2.523922 | -2.475180 |
| O | 3.407918 | 1.884436 | -1.186712 |
| C | 1.981326 | 1.870635 | -1.071746 |
| H | 6.409300 | 4.687132 | -0.321702 |
| H | 6.483717 | 3.108679 | 0.499091 |
| H | 4.895934 | 3.825906 | 0.080437 |
| H | 4.946007 | 3.136637 | -4.165970 |
| H | 5.505014 | 4.696332 | -3.506151 |
| H | 3.990723 | 3.967263 | -2.901466 |
| H | 8.305279 | 1.935050 | -1.718762 |
| H | 7.782049 | 1.964012 | -3.426329 |
| H | 8.303171 | 3.472493 | -2.624875 |
| H | 1.526307 | 1.198995 | -1.808627 |
| H | 1.673742 | 2.907652 | -1.261845 |
| H | 1.677501 | 1.569654 | -0.061526 |
| C | -1.667360 | -3.828458 | 0.052438 |
| C | -1.055269 | -4.275681 | 1.230223 |
| C | 0.274453 | -4.679216 | 1.235266 |
| C | 0.989078 | -4.631412 | 0.041917 |
| C | 0.403237 | -4.216385 | -1.152091 |
| C | -0.925867 | -3.816603 | -1.138363 |
| H | -1.615984 | -4.250178 | 2.167433 |
| H | 0.768946 | -4.998458 | 2.153002 |
| N | 2.406151 | -4.997861 | 0.045381 |
| H | 0.993802 | -4.197421 | -2.068585 |
| H | -1.391204 | -3.463261 | -2.060372 |
| C | -1.620413 | 3.340777 | -0.011921 |
| C | -0.790292 | 4.294600 | 0.562350 |
| C | -1.358561 | 5.352416 | 1.265732 |
| C | -2.736908 | 5.488576 | 1.395557 |
| C | -3.557488 | 4.522733 | 0.820516 |
| H | -1.177038 | 2.496891 | -0.547211 |
| H | 0.294641 | 4.220700 | 0.480779 |
| N | -0.476735 | 6.342862 | 1.898237 |
| H | -3.148476 | 6.330656 | 1.953279 |
| H | -4.641896 | 4.599414 | 0.938529 |
| O | 3.031829 | -4.874014 | -0.987818 |
| O | 2.889499 | -5.390921 | 1.090190 |
| O | -0.988244 | 7.327174 | 2.384640 |
| O | 0.716919 | 6.115066 | 1.899895 |
| C | -5.382952 | -3.403030 | 0.801205 |
| C | -5.592792 | -2.052506 | 0.392859 |
| C | -6.449604 | -4.125142 | 1.403393 |
| C | -7.667910 | -3.532087 | 1.625257 |
| H | -6.276543 | -5.164389 | 1.699655 |
| H | -8.479445 | -4.095906 | 2.093655 |
| C | -6.856532 | -1.458869 | 0.667374 |
| C | -7.864525 | -2.178259 | 1.263914 |
| H | -7.022553 | -0.411951 | 0.407314 |
| H | -8.825343 | -1.696782 | 1.466825 |
| C | -5.636784 | 0.477531 | -1.638958 |
| C | -5.797877 | 1.860409 | -1.937765 |
| C | -6.461995 | -0.457131 | -2.326041 |
| C | -7.412646 | -0.037165 | -3.225233 |
| H | -6.327019 | -1.524763 | -2.140869 |
| H | -8.029936 | -0.775768 | -3.744529 |
| C | -6.797842 | 2.266342 | -2.863764 |
| C | -7.594484 | 1.341212 | -3.491838 |
| H | -6.914004 | 3.333932 | -3.074920 |
| H | -8.357862 | 1.663220 | -4.205620 |
| C | 2.551807 | -1.112216 | -1.048747 |
| H | 2.694674 | -2.133994 | -0.654919 |
| H | 1.926297 | -0.565019 | -0.334312 |
| H | 1.964381 | -1.221179 | -1.978315 |
| C | 4.759208 | -1.411168 | -2.224738 |
| H | 4.323134 | -1.419092 | -3.241945 |
| H | 5.802106 | -1.076580 | -2.303636 |
| H | 4.750219 | -2.449979 | -1.858078 |
| Charge: | 0 |
| Multiplicity: | 1 |