| Title: | Mannich_S_second_TS98 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490181 |
| 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_second_TS98 | |||
| C | -2.589418 | -3.534661 | 0.225313 |
| H | -3.154065 | -5.315610 | 1.265127 |
| C | -3.486408 | -4.352062 | 0.866342 |
| C | -4.340348 | -1.832055 | -0.093510 |
| C | -3.050992 | -2.286597 | -0.288380 |
| C | -3.907990 | 0.609102 | -0.104719 |
| C | -4.689252 | -0.452713 | -0.538327 |
| C | -5.440510 | 2.218275 | -1.037984 |
| C | -4.296795 | 1.967386 | -0.317483 |
| H | -5.756081 | 3.253135 | -1.203524 |
| O | -2.775530 | 0.376820 | 0.612353 |
| O | -2.164160 | -1.494306 | -0.950534 |
| P | -1.428274 | -0.271055 | -0.111115 |
| O | -0.838370 | 0.646542 | -1.126034 |
| O | -0.631676 | -0.852786 | 1.024652 |
| H | 4.132742 | -1.109705 | 1.337029 |
| H | 0.910854 | 3.562409 | 2.476277 |
| C | 1.649805 | 2.800323 | 2.213190 |
| C | 3.535899 | 0.863314 | 1.518401 |
| C | 1.251083 | 1.480037 | 2.035481 |
| C | 2.991534 | 3.159132 | 2.062430 |
| C | 3.929576 | 2.187666 | 1.728159 |
| C | 2.187494 | 0.492693 | 1.689164 |
| H | 0.206509 | 1.184601 | 2.153073 |
| H | 3.308298 | 4.192621 | 2.223182 |
| H | 4.981338 | 2.471206 | 1.641258 |
| N | 4.452116 | -0.156907 | 1.153183 |
| C | 5.614583 | 0.054339 | 0.529795 |
| H | 5.883104 | 1.106869 | 0.430428 |
| C | 6.751764 | -0.871121 | 0.644164 |
| C | 9.001699 | -2.531048 | 0.838614 |
| C | 8.045787 | -0.335056 | 0.550883 |
| C | 6.597677 | -2.249525 | 0.846185 |
| C | 7.718334 | -3.069523 | 0.940159 |
| C | 9.163928 | -1.158919 | 0.647451 |
| H | 8.178616 | 0.742795 | 0.418813 |
| H | 5.606354 | -2.704072 | 0.911324 |
| H | 7.583160 | -4.143819 | 1.090843 |
| H | 10.165703 | -0.726100 | 0.579710 |
| H | 9.877749 | -3.181488 | 0.913334 |
| O | 1.871390 | -0.789913 | 1.501669 |
| H | 0.869876 | -0.886695 | 1.356009 |
| C | -3.515841 | 3.079868 | 0.289279 |
| C | 5.474812 | -0.009911 | -1.759281 |
| C | 4.127407 | 0.329443 | -1.668301 |
| O | 3.727448 | 1.562226 | -1.557906 |
| Si | 2.946817 | 2.867979 | -2.375166 |
| C | 1.337913 | 3.181994 | -1.505222 |
| C | 2.776689 | 2.333773 | -4.160406 |
| C | 4.134263 | 4.296276 | -2.170904 |
| O | 3.245913 | -0.632266 | -1.536108 |
| C | 1.850271 | -0.330105 | -1.484399 |
| H | 0.614138 | 2.352934 | -1.603098 |
| H | 0.870753 | 4.104942 | -1.895710 |
| H | 1.537317 | 3.327670 | -0.428458 |
| H | 2.096130 | 1.470837 | -4.264311 |
| H | 3.755839 | 2.059582 | -4.592241 |
| H | 2.359743 | 3.157307 | -4.767839 |
| H | 5.096784 | 4.109357 | -2.677947 |
| H | 3.703906 | 5.224400 | -2.588341 |
| H | 4.332981 | 4.472949 | -1.098731 |
| H | 1.642475 | 0.478507 | -0.775795 |
| H | 1.355614 | -1.246552 | -1.146431 |
| H | 1.485402 | -0.054832 | -2.485962 |
| C | -1.128848 | -3.802474 | 0.193224 |
| C | -0.440056 | -3.878396 | 1.410312 |
| C | 0.947187 | -3.873357 | 1.444719 |
| C | 1.637114 | -3.827709 | 0.238176 |
| C | 0.983687 | -3.842683 | -0.992531 |
| C | -0.404592 | -3.818175 | -1.006368 |
| H | -1.002938 | -3.841417 | 2.345729 |
| H | 1.494368 | -3.844626 | 2.386805 |
| N | 3.088215 | -3.687198 | 0.260687 |
| H | 1.564590 | -3.824022 | -1.915455 |
| H | -0.935313 | -3.760983 | -1.958891 |
| C | -2.148220 | 3.238784 | 0.021694 |
| C | -1.426745 | 4.260919 | 0.624491 |
| C | -2.079943 | 5.131013 | 1.491850 |
| C | -3.441477 | 5.020098 | 1.753574 |
| C | -4.151939 | 3.987313 | 1.148551 |
| H | -1.639815 | 2.540311 | -0.648422 |
| H | -0.361530 | 4.385863 | 0.429915 |
| N | -1.304885 | 6.187313 | 2.157032 |
| H | -3.922351 | 5.722778 | 2.435114 |
| H | -5.216094 | 3.864999 | 1.368636 |
| O | 3.696341 | -3.816317 | -0.779420 |
| O | 3.615747 | -3.431430 | 1.329975 |
| O | -1.913995 | 7.031007 | 2.776967 |
| O | -0.095079 | 6.151184 | 2.049816 |
| C | -4.833410 | -3.951423 | 1.071919 |
| C | -5.259633 | -2.661950 | 0.635361 |
| C | -5.743975 | -4.792857 | 1.768197 |
| C | -7.017860 | -4.369892 | 2.056231 |
| H | -5.403768 | -5.784097 | 2.083607 |
| H | -7.708586 | -5.023703 | 2.595960 |
| C | -6.573727 | -2.241079 | 0.985343 |
| C | -7.427502 | -3.071366 | 1.671637 |
| H | -6.905517 | -1.238579 | 0.711024 |
| H | -8.431112 | -2.720828 | 1.928678 |
| C | -5.817305 | -0.181185 | -1.380933 |
| C | -6.200092 | 1.169632 | -1.618808 |
| C | -6.560155 | -1.213489 | -2.019546 |
| C | -7.637949 | -0.919428 | -2.819869 |
| H | -6.257364 | -2.253075 | -1.875686 |
| H | -8.188943 | -1.729669 | -3.305835 |
| C | -7.327113 | 1.442760 | -2.441676 |
| C | -8.036238 | 0.423216 | -3.027452 |
| H | -7.613975 | 2.485703 | -2.608293 |
| H | -8.898501 | 0.644432 | -3.662690 |
| C | 5.831302 | -1.419041 | -2.160835 |
| H | 6.885702 | -1.634471 | -1.920739 |
| H | 5.202252 | -2.171721 | -1.661641 |
| H | 5.709151 | -1.550610 | -3.253632 |
| C | 6.447974 | 1.070974 | -2.155615 |
| H | 6.466254 | 1.208307 | -3.254569 |
| H | 6.203251 | 2.046169 | -1.703077 |
| H | 7.472729 | 0.792261 | -1.855409 |
| Charge: | 0 |
| Multiplicity: | 1 |