| Title: | Mannich_S_initial_TS186_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490011 |
| 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_TS186_0 | |||
| C | 3.712916 | -1.695360 | -0.687781 |
| H | 5.465016 | -2.689341 | -1.397421 |
| C | 5.027006 | -1.734208 | -1.091749 |
| C | 3.923816 | 0.721411 | -0.265086 |
| C | 3.165757 | -0.438210 | -0.287161 |
| C | 2.149368 | 2.457377 | -0.215056 |
| C | 3.348465 | 1.982781 | 0.283754 |
| C | 2.277692 | 4.455881 | 1.106139 |
| C | 1.577735 | 3.703896 | 0.188851 |
| H | 1.898625 | 5.436808 | 1.407186 |
| O | 1.498206 | 1.725873 | -1.157073 |
| O | 1.869266 | -0.401955 | 0.140982 |
| P | 0.708880 | 0.331209 | -0.789799 |
| O | -0.424978 | 0.588318 | 0.195331 |
| O | 0.429797 | -0.369735 | -2.064610 |
| H | -1.521215 | -0.882862 | -0.249040 |
| H | -4.951009 | 0.382505 | -4.792113 |
| C | -4.385823 | -0.011173 | -3.942975 |
| C | -2.945257 | -0.992338 | -1.749569 |
| C | -3.816678 | 0.867644 | -3.028626 |
| C | -4.214767 | -1.386928 | -3.784656 |
| C | -3.484642 | -1.863575 | -2.701611 |
| C | -3.090245 | 0.401678 | -1.926184 |
| H | -3.927971 | 1.950238 | -3.138977 |
| H | -4.629539 | -2.088711 | -4.512722 |
| H | -3.317950 | -2.939167 | -2.595106 |
| N | -2.254053 | -1.494459 | -0.623421 |
| C | -2.575237 | -2.604433 | 0.073639 |
| H | -3.238711 | -3.294346 | -0.455756 |
| C | -1.534687 | -3.270819 | 0.894386 |
| C | 0.358396 | -4.593330 | 2.484539 |
| C | -1.636279 | -4.648746 | 1.129756 |
| C | -0.450077 | -2.570777 | 1.439679 |
| C | 0.491088 | -3.229675 | 2.224188 |
| C | -0.706110 | -5.304275 | 1.931507 |
| H | -2.445099 | -5.222520 | 0.669700 |
| H | -0.311266 | -1.504455 | 1.248019 |
| H | 1.342134 | -2.668828 | 2.619101 |
| H | -0.793933 | -6.381337 | 2.095722 |
| H | 1.100845 | -5.111460 | 3.097793 |
| O | -2.636226 | 1.325278 | -1.057971 |
| H | -1.822296 | 1.056449 | -0.550328 |
| C | 0.239742 | 4.129593 | -0.302171 |
| C | -4.137727 | -2.252039 | 1.416986 |
| C | -3.536077 | -1.083163 | 1.911005 |
| O | -3.641856 | 0.052392 | 1.306945 |
| Si | -4.715741 | 1.421070 | 1.487651 |
| C | -5.814572 | 0.914138 | 2.921730 |
| C | -5.698482 | 1.700028 | -0.063294 |
| C | -3.603828 | 2.847964 | 1.910215 |
| O | -2.692993 | -1.172347 | 2.912048 |
| C | -1.839426 | -0.067510 | 3.221209 |
| H | -6.487304 | 1.746980 | 3.195699 |
| H | -5.224851 | 0.654978 | 3.819569 |
| H | -6.448169 | 0.046623 | 2.665062 |
| H | -6.255072 | 0.804788 | -0.386597 |
| H | -5.051954 | 2.026364 | -0.891933 |
| H | -6.428880 | 2.507298 | 0.130950 |
| H | -2.695398 | 2.799072 | 1.287161 |
| H | -4.116528 | 3.797855 | 1.678938 |
| H | -3.304500 | 2.858069 | 2.972203 |
| H | -1.371667 | 0.339070 | 2.309113 |
| H | -1.074420 | -0.476703 | 3.893671 |
| H | -2.414055 | 0.714529 | 3.743630 |
| C | 2.912320 | -2.950235 | -0.653783 |
| C | 1.705296 | -3.061855 | -1.357293 |
| C | 0.985561 | -4.250398 | -1.336910 |
| C | 1.480491 | -5.329012 | -0.613493 |
| C | 2.684465 | -5.256052 | 0.079994 |
| C | 3.395124 | -4.061664 | 0.053779 |
| H | 1.312073 | -2.208831 | -1.917473 |
| H | 0.040549 | -4.341527 | -1.872838 |
| N | 0.693229 | -6.565222 | -0.547396 |
| H | 3.038963 | -6.121159 | 0.641201 |
| H | 4.334952 | -3.981820 | 0.607374 |
| C | -0.633573 | 4.790603 | 0.577398 |
| C | -1.935251 | 5.097802 | 0.206048 |
| C | -2.380298 | 4.709698 | -1.052609 |
| C | -1.524202 | 4.120882 | -1.975758 |
| C | -0.213615 | 3.852805 | -1.603598 |
| H | -0.309775 | 5.020606 | 1.595280 |
| H | -2.621926 | 5.580938 | 0.900622 |
| N | -3.801894 | 4.849759 | -1.378389 |
| H | -1.894116 | 3.845062 | -2.963269 |
| H | 0.449009 | 3.375729 | -2.323710 |
| O | 1.102365 | -7.458008 | 0.165672 |
| O | -0.332718 | -6.620057 | -1.192320 |
| O | -4.166627 | 4.524622 | -2.488371 |
| O | -4.543898 | 5.262702 | -0.508793 |
| C | 5.816747 | -0.560411 | -1.188701 |
| C | 5.257308 | 0.688798 | -0.798435 |
| C | 7.144060 | -0.608351 | -1.696696 |
| C | 7.884558 | 0.538440 | -1.841410 |
| H | 7.560546 | -1.578844 | -1.983448 |
| H | 8.902407 | 0.492571 | -2.238485 |
| C | 6.041285 | 1.861721 | -0.988441 |
| C | 7.316805 | 1.787692 | -1.494637 |
| H | 5.616115 | 2.836224 | -0.741398 |
| H | 7.895217 | 2.704651 | -1.638564 |
| C | 4.003177 | 2.722584 | 1.324346 |
| C | 3.475841 | 3.989779 | 1.704400 |
| C | 5.150389 | 2.238277 | 2.013185 |
| C | 5.760115 | 2.989854 | 2.988895 |
| H | 5.544505 | 1.250976 | 1.764779 |
| H | 6.637629 | 2.593719 | 3.507687 |
| C | 4.140028 | 4.753365 | 2.704252 |
| C | 5.260991 | 4.269596 | 3.331675 |
| H | 3.731781 | 5.732344 | 2.973944 |
| H | 5.761172 | 4.861878 | 4.102921 |
| C | -4.242066 | -3.437423 | 2.347129 |
| H | -4.386404 | -4.368122 | 1.773363 |
| H | -3.352655 | -3.556133 | 2.981529 |
| H | -5.124685 | -3.321517 | 3.004599 |
| C | -5.310353 | -2.075037 | 0.475235 |
| H | -6.234442 | -1.827318 | 1.031550 |
| H | -5.133471 | -1.289577 | -0.274187 |
| H | -5.507161 | -3.015668 | -0.067586 |
| Charge: | 0 |
| Multiplicity: | 1 |