| Title: | Mannich_S_second_TS23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490149 |
| 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_TS23 | |||
| C | 2.998489 | 2.746068 | 0.557978 |
| H | 3.755691 | 4.412810 | 1.662335 |
| C | 3.949294 | 3.398031 | 1.301526 |
| C | 4.456615 | 0.763914 | 0.388098 |
| C | 3.276963 | 1.430024 | 0.091136 |
| C | 3.652370 | -1.552730 | 0.152506 |
| C | 4.647825 | -0.631931 | -0.108934 |
| C | 4.785247 | -3.317216 | -1.012062 |
| C | 3.682477 | -2.901974 | -0.308815 |
| H | 4.842073 | -4.346735 | -1.378928 |
| O | 2.537625 | -1.141698 | 0.821920 |
| O | 2.324157 | 0.840691 | -0.681553 |
| P | 1.395298 | -0.397307 | -0.102634 |
| O | 0.956555 | -1.194469 | -1.274764 |
| O | 0.399776 | 0.137710 | 0.907475 |
| H | -1.188772 | 0.660445 | 0.393897 |
| H | -4.346731 | 0.271990 | 5.306388 |
| C | -3.895823 | 0.392522 | 4.317203 |
| C | -2.743813 | 0.664986 | 1.784506 |
| C | -2.865771 | -0.456692 | 3.922015 |
| C | -4.327823 | 1.410102 | 3.466556 |
| C | -3.743872 | 1.545165 | 2.210409 |
| C | -2.262387 | -0.328765 | 2.666274 |
| H | -2.495342 | -1.246701 | 4.580035 |
| H | -5.112358 | 2.103629 | 3.779943 |
| H | -4.050312 | 2.354977 | 1.541999 |
| N | -2.213006 | 0.775139 | 0.477294 |
| C | -2.965940 | 0.923613 | -0.625344 |
| H | -3.994155 | 1.246822 | -0.439166 |
| C | -2.355846 | 1.540238 | -1.827326 |
| C | -1.251051 | 2.848735 | -4.042487 |
| C | -3.111617 | 2.470806 | -2.550895 |
| C | -1.047739 | 1.256172 | -2.236850 |
| C | -0.501454 | 1.904821 | -3.339501 |
| C | -2.558084 | 3.131169 | -3.645391 |
| H | -4.130497 | 2.709209 | -2.232459 |
| H | -0.447349 | 0.497050 | -1.732902 |
| H | 0.522698 | 1.666322 | -3.637929 |
| H | -3.149293 | 3.877145 | -4.182523 |
| H | -0.816743 | 3.366850 | -4.902444 |
| O | -1.301722 | -1.207143 | 2.328908 |
| H | -0.584083 | -0.782298 | 1.772374 |
| C | 2.447138 | -3.709566 | -0.116728 |
| C | -3.461282 | -1.012889 | -1.383819 |
| C | -4.589014 | -1.104027 | -0.549347 |
| O | -5.679818 | -0.471062 | -0.894042 |
| Si | -7.239832 | -0.492105 | -0.117642 |
| C | -7.775165 | -2.273067 | 0.078006 |
| C | -8.284221 | 0.414715 | -1.371457 |
| C | -7.122990 | 0.426872 | 1.499701 |
| O | -4.691635 | -1.658214 | 0.638269 |
| C | -3.972062 | -2.811293 | 1.095452 |
| H | -7.197539 | -2.791437 | 0.861213 |
| H | -7.655057 | -2.829890 | -0.868233 |
| H | -8.843484 | -2.317443 | 0.357768 |
| H | -8.293225 | -0.113296 | -2.340914 |
| H | -7.900243 | 1.435640 | -1.542714 |
| H | -9.328285 | 0.500833 | -1.020659 |
| H | -6.773257 | 1.462357 | 1.343622 |
| H | -8.116369 | 0.475065 | 1.982514 |
| H | -6.420029 | -0.063776 | 2.193172 |
| H | -2.980273 | -2.532327 | 1.474485 |
| H | -3.895857 | -3.561673 | 0.295407 |
| H | -4.578624 | -3.212329 | 1.918087 |
| C | 1.652889 | 3.329948 | 0.276084 |
| C | 0.609868 | 3.103618 | 1.183372 |
| C | -0.673812 | 3.567392 | 0.921871 |
| C | -0.899054 | 4.278603 | -0.252181 |
| C | 0.121039 | 4.545470 | -1.159974 |
| C | 1.396507 | 4.057057 | -0.892219 |
| H | 0.799658 | 2.518981 | 2.084910 |
| H | -1.496100 | 3.373561 | 1.612112 |
| N | -2.256678 | 4.745792 | -0.549822 |
| H | -0.097800 | 5.106376 | -2.069012 |
| H | 2.204032 | 4.227231 | -1.608919 |
| C | 1.742492 | -4.167623 | -1.236126 |
| C | 0.454909 | -4.675404 | -1.108112 |
| C | -0.117464 | -4.727935 | 0.158857 |
| C | 0.584035 | -4.349569 | 1.301297 |
| C | 1.869669 | -3.848076 | 1.154141 |
| H | 2.172373 | -4.035722 | -2.231664 |
| H | -0.125294 | -4.975975 | -1.980872 |
| N | -1.521607 | -5.122227 | 0.294610 |
| H | 0.103438 | -4.404382 | 2.278227 |
| H | 2.409247 | -3.494296 | 2.034758 |
| O | -2.396552 | 5.563698 | -1.431381 |
| O | -3.172429 | 4.277106 | 0.099808 |
| O | -1.982398 | -5.218375 | 1.413382 |
| O | -2.165698 | -5.305140 | -0.721253 |
| C | 5.166396 | 2.758630 | 1.661137 |
| C | 5.411000 | 1.419055 | 1.236942 |
| C | 6.122097 | 3.418382 | 2.481657 |
| C | 7.262120 | 2.775316 | 2.896138 |
| H | 5.924369 | 4.450079 | 2.788644 |
| H | 7.987799 | 3.291530 | 3.530795 |
| C | 6.586141 | 0.771274 | 1.713160 |
| C | 7.485646 | 1.430464 | 2.516113 |
| H | 6.768257 | -0.270256 | 1.441471 |
| H | 8.378688 | 0.907848 | 2.870470 |
| C | 5.769123 | -1.056797 | -0.897755 |
| C | 5.845876 | -2.419373 | -1.316506 |
| C | 6.792785 | -0.164692 | -1.322008 |
| C | 7.854366 | -0.608214 | -2.074251 |
| H | 6.726409 | 0.890225 | -1.048204 |
| H | 8.627256 | 0.098405 | -2.389709 |
| C | 6.963896 | -2.849475 | -2.082581 |
| C | 7.951682 | -1.968926 | -2.449758 |
| H | 7.016929 | -3.899485 | -2.386520 |
| H | 8.803925 | -2.311990 | -3.042962 |
| C | -2.204091 | -1.803695 | -1.107979 |
| H | -1.839796 | -1.686298 | -0.077378 |
| H | -2.337002 | -2.880284 | -1.312600 |
| H | -1.386298 | -1.460637 | -1.758856 |
| C | -3.774618 | -0.805744 | -2.855050 |
| H | -4.142567 | -1.750078 | -3.298981 |
| H | -4.537157 | -0.030359 | -3.020820 |
| H | -2.863161 | -0.515791 | -3.399807 |
| Charge: | 0 |
| Multiplicity: | 1 |