| Title: | Mannich_S_initial_TS466_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490121 |
| 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_TS466_0 | |||
| C | 3.739789 | -2.223983 | -0.480024 |
| H | 5.291398 | -3.527536 | -1.156672 |
| C | 4.973962 | -2.488171 | -1.028013 |
| C | 4.214454 | 0.186089 | -0.604882 |
| C | 3.352146 | -0.859847 | -0.320381 |
| C | 2.616960 | 2.079345 | -0.565574 |
| C | 3.835855 | 1.560330 | -0.173713 |
| C | 2.951164 | 4.082963 | 0.721036 |
| C | 2.139297 | 3.339589 | -0.102489 |
| H | 2.609033 | 5.060711 | 1.074290 |
| O | 1.822257 | 1.344510 | -1.399443 |
| O | 2.117371 | -0.590198 | 0.195956 |
| P | 0.962694 | 0.089896 | -0.769400 |
| O | -0.118420 | 0.600291 | 0.133811 |
| O | 0.621035 | -0.824989 | -1.912008 |
| H | -1.523929 | -0.329901 | 0.519159 |
| H | -2.907243 | -5.791165 | -1.128343 |
| C | -2.807288 | -4.778827 | -0.729332 |
| C | -2.510497 | -2.177445 | 0.293642 |
| C | -2.363811 | -3.743016 | -1.548112 |
| C | -3.086401 | -4.522268 | 0.611778 |
| C | -2.925776 | -3.234137 | 1.114913 |
| C | -2.205079 | -2.440748 | -1.060128 |
| H | -2.131549 | -3.915653 | -2.602322 |
| H | -3.392654 | -5.332555 | 1.277193 |
| H | -3.095162 | -3.049742 | 2.179301 |
| N | -2.354984 | -0.874732 | 0.827678 |
| C | -3.180020 | -0.356669 | 1.759823 |
| H | -3.970690 | -1.047566 | 2.062685 |
| C | -2.678152 | 0.499485 | 2.855662 |
| C | -1.842401 | 2.077438 | 5.017395 |
| C | -3.378165 | 0.478006 | 4.071407 |
| C | -1.544504 | 1.315604 | 2.734459 |
| C | -1.136104 | 2.095372 | 3.814292 |
| C | -2.965748 | 1.261055 | 5.146010 |
| H | -4.255386 | -0.167715 | 4.180875 |
| H | -0.967051 | 1.331215 | 1.805347 |
| H | -0.240768 | 2.716433 | 3.718013 |
| H | -3.519015 | 1.227782 | 6.088613 |
| H | -1.510577 | 2.691062 | 5.859768 |
| O | -1.858490 | -1.452247 | -1.905758 |
| H | -0.862395 | -1.254980 | -1.945231 |
| C | 0.763716 | 3.796962 | -0.425323 |
| C | -4.726027 | 1.004567 | 1.008221 |
| C | -4.230563 | 0.838756 | -0.293332 |
| O | -4.493992 | -0.188602 | -1.023900 |
| Si | -5.590640 | -0.968969 | -2.103309 |
| C | -7.071714 | 0.167159 | -2.224512 |
| C | -5.991984 | -2.617127 | -1.330899 |
| C | -4.662394 | -1.132895 | -3.708669 |
| O | -3.316289 | 1.672794 | -0.708649 |
| C | -2.622820 | 1.485322 | -1.947540 |
| H | -7.580296 | 0.276623 | -1.251051 |
| H | -7.806758 | -0.233799 | -2.945782 |
| H | -6.775420 | 1.172300 | -2.574273 |
| H | -6.580773 | -3.230378 | -2.037203 |
| H | -6.584106 | -2.511051 | -0.405843 |
| H | -5.069453 | -3.173814 | -1.089963 |
| H | -4.515421 | -0.149349 | -4.188320 |
| H | -3.666029 | -1.571184 | -3.521327 |
| H | -5.210463 | -1.779921 | -4.417020 |
| H | -3.047460 | 2.189203 | -2.680382 |
| H | -2.686934 | 0.441094 | -2.273761 |
| H | -1.575658 | 1.731281 | -1.734129 |
| C | 2.882912 | -3.335891 | 0.016002 |
| C | 1.556834 | -3.502702 | -0.408507 |
| C | 0.788637 | -4.556815 | 0.073345 |
| C | 1.353800 | -5.444408 | 0.983183 |
| C | 2.666683 | -5.309382 | 1.421785 |
| C | 3.424680 | -4.251925 | 0.930452 |
| H | 1.127172 | -2.800272 | -1.127261 |
| H | -0.244059 | -4.694516 | -0.249285 |
| N | 0.541878 | -6.558239 | 1.497896 |
| H | 3.074107 | -6.020377 | 2.141385 |
| H | 4.453144 | -4.120511 | 1.277876 |
| C | 0.314385 | 3.932537 | -1.745727 |
| C | -0.991704 | 4.326339 | -2.010674 |
| C | -1.850660 | 4.573255 | -0.943196 |
| C | -1.426760 | 4.478148 | 0.376990 |
| C | -0.116203 | 4.090120 | 0.624908 |
| H | 0.992062 | 3.710664 | -2.572855 |
| H | -1.360433 | 4.419008 | -3.032905 |
| N | -3.259127 | 4.883936 | -1.215218 |
| H | -2.124445 | 4.682857 | 1.189494 |
| H | 0.225144 | 3.972837 | 1.656096 |
| O | 1.029999 | -7.260605 | 2.357153 |
| O | -0.567721 | -6.711615 | 1.032440 |
| O | -3.948097 | 5.247860 | -0.287173 |
| O | -3.656890 | 4.745284 | -2.354366 |
| C | 5.835017 | -1.451455 | -1.472087 |
| C | 5.454607 | -0.095710 | -1.264648 |
| C | 7.068035 | -1.739345 | -2.119190 |
| C | 7.884337 | -0.727558 | -2.561338 |
| H | 7.351216 | -2.786040 | -2.266857 |
| H | 8.828199 | -0.959612 | -3.062466 |
| C | 6.313832 | 0.929672 | -1.748719 |
| C | 7.494895 | 0.621629 | -2.380161 |
| H | 6.019028 | 1.974069 | -1.622977 |
| H | 8.136680 | 1.425439 | -2.751812 |
| C | 4.651240 | 2.312359 | 0.738742 |
| C | 4.213777 | 3.603459 | 1.153629 |
| C | 5.865170 | 1.810741 | 1.288274 |
| C | 6.620227 | 2.568916 | 2.150671 |
| H | 6.196501 | 0.804739 | 1.026716 |
| H | 7.547661 | 2.158429 | 2.559847 |
| C | 5.023288 | 4.370611 | 2.036114 |
| C | 6.206265 | 3.870858 | 2.520471 |
| H | 4.677951 | 5.366069 | 2.331877 |
| H | 6.820348 | 4.466470 | 3.201620 |
| C | -4.555381 | 2.370825 | 1.629313 |
| H | -3.536628 | 2.759684 | 1.492668 |
| H | -5.254113 | 3.095879 | 1.171587 |
| H | -4.764137 | 2.333928 | 2.710633 |
| C | -5.982621 | 0.267773 | 1.403007 |
| H | -6.888832 | 0.832507 | 1.111441 |
| H | -6.043921 | -0.737599 | 0.957224 |
| H | -6.023968 | 0.152826 | 2.500798 |
| Charge: | 0 |
| Multiplicity: | 1 |