| Title: | Mannich_S_initial_TS8_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489926 |
| 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_TS8_0 | |||
| C | 1.417120 | 3.288667 | -0.027821 |
| H | 1.458045 | 5.008377 | 1.244024 |
| C | 1.991966 | 4.113224 | 0.910857 |
| C | 3.390768 | 1.809759 | 0.071933 |
| C | 2.160635 | 2.150647 | -0.459951 |
| C | 3.327520 | -0.636165 | -0.313556 |
| C | 4.045089 | 0.546783 | -0.376148 |
| C | 5.239479 | -1.949108 | -0.962521 |
| C | 3.917651 | -1.903685 | -0.595880 |
| H | 5.711438 | -2.914329 | -1.170408 |
| O | 2.025722 | -0.624831 | 0.086198 |
| O | 1.607706 | 1.341958 | -1.408388 |
| P | 0.838337 | -0.024716 | -0.900307 |
| O | 0.580520 | -0.872140 | -2.090704 |
| O | -0.278023 | 0.350041 | 0.050604 |
| H | -1.973222 | 0.711278 | 0.146262 |
| H | -3.720863 | 2.683756 | 5.381554 |
| C | -3.567810 | 2.312835 | 4.364289 |
| C | -3.153398 | 1.334249 | 1.766337 |
| C | -2.365539 | 1.707298 | 4.023644 |
| C | -4.565153 | 2.460527 | 3.399164 |
| C | -4.345266 | 1.982949 | 2.112708 |
| C | -2.127365 | 1.215681 | 2.731441 |
| H | -1.559342 | 1.594674 | 4.753021 |
| H | -5.507189 | 2.960073 | 3.638643 |
| H | -5.110255 | 2.143592 | 1.350640 |
| N | -2.951076 | 0.837160 | 0.457694 |
| C | -3.916164 | 0.454623 | -0.388765 |
| H | -4.920074 | 0.805313 | -0.141384 |
| C | -3.619114 | 0.418265 | -1.839771 |
| C | -3.072381 | 0.486736 | -4.583630 |
| C | -4.551882 | 0.959486 | -2.733194 |
| C | -2.420474 | -0.105271 | -2.335201 |
| C | -2.145497 | -0.067583 | -3.698307 |
| C | -4.275822 | 0.999385 | -4.098569 |
| H | -5.483268 | 1.392706 | -2.356169 |
| H | -1.680377 | -0.551328 | -1.671951 |
| H | -1.185710 | -0.462130 | -4.041800 |
| H | -5.000331 | 1.450004 | -4.781747 |
| H | -2.854186 | 0.526039 | -5.654886 |
| O | -0.942911 | 0.629256 | 2.524474 |
| H | -0.652852 | 0.529125 | 1.574730 |
| C | 3.073157 | -3.125891 | -0.476636 |
| C | -4.640753 | -1.514651 | 0.022875 |
| C | -3.375281 | -2.057955 | 0.304119 |
| O | -2.836019 | -1.802362 | 1.452976 |
| Si | -1.681028 | -2.780931 | 2.348861 |
| C | -2.240230 | -4.553384 | 2.099980 |
| C | -1.956697 | -2.202875 | 4.097575 |
| C | 0.050058 | -2.516971 | 1.744086 |
| O | -2.548960 | -2.701448 | -0.499023 |
| C | -2.905874 | -3.522686 | -1.601846 |
| H | -3.306163 | -4.686510 | 2.358554 |
| H | -1.654815 | -5.223105 | 2.756524 |
| H | -2.085780 | -4.901935 | 1.064211 |
| H | -3.017924 | -2.283280 | 4.389979 |
| H | -1.641613 | -1.150916 | 4.198369 |
| H | -1.358689 | -2.811384 | 4.799925 |
| H | 0.126903 | -2.675647 | 0.656325 |
| H | 0.418202 | -1.505786 | 1.970157 |
| H | 0.719038 | -3.243280 | 2.240722 |
| H | -2.912025 | -2.928424 | -2.528415 |
| H | -3.879818 | -4.005395 | -1.436361 |
| H | -2.124582 | -4.294195 | -1.655053 |
| C | 0.025225 | 3.507377 | -0.501243 |
| C | -0.974352 | 3.791302 | 0.440885 |
| C | -2.302272 | 3.933880 | 0.057130 |
| C | -2.624589 | 3.791698 | -1.287154 |
| C | -1.656200 | 3.537094 | -2.254164 |
| C | -0.334068 | 3.391096 | -1.853856 |
| H | -0.717369 | 3.852898 | 1.501649 |
| H | -3.084872 | 4.118788 | 0.793693 |
| N | -4.027880 | 3.867295 | -1.692553 |
| H | -1.948697 | 3.428864 | -3.299723 |
| H | 0.427782 | 3.161694 | -2.599705 |
| C | 2.057617 | -3.357123 | -1.413294 |
| C | 1.175196 | -4.416188 | -1.250710 |
| C | 1.326708 | -5.255007 | -0.151451 |
| C | 2.365925 | -5.091043 | 0.759515 |
| C | 3.238064 | -4.018961 | 0.589243 |
| H | 1.906758 | -2.655923 | -2.234879 |
| H | 0.359599 | -4.575770 | -1.955554 |
| N | 0.322236 | -6.298025 | 0.089465 |
| H | 2.457916 | -5.774898 | 1.604280 |
| H | 4.033835 | -3.846748 | 1.318982 |
| O | -4.274216 | 4.125309 | -2.849127 |
| O | -4.872764 | 3.644055 | -0.844043 |
| O | 0.507836 | -7.064439 | 1.008155 |
| O | -0.654440 | -6.320421 | -0.635674 |
| C | 3.250935 | 3.817583 | 1.494246 |
| C | 3.944170 | 2.632750 | 1.110385 |
| C | 3.803310 | 4.658848 | 2.499191 |
| C | 4.976720 | 4.327781 | 3.129814 |
| H | 3.265256 | 5.572125 | 2.771254 |
| H | 5.390352 | 4.979011 | 3.904806 |
| C | 5.138314 | 2.300716 | 1.810138 |
| C | 5.640166 | 3.125190 | 2.788635 |
| H | 5.658281 | 1.371571 | 1.571233 |
| H | 6.558285 | 2.844959 | 3.312744 |
| C | 5.392543 | 0.503034 | -0.867394 |
| C | 5.997302 | -0.759525 | -1.134934 |
| C | 6.149514 | 1.679588 | -1.128128 |
| C | 7.441830 | 1.603521 | -1.589191 |
| H | 5.687639 | 2.655930 | -0.966476 |
| H | 8.000774 | 2.522256 | -1.788201 |
| C | 7.340609 | -0.806467 | -1.598583 |
| C | 8.052728 | 0.347115 | -1.816751 |
| H | 7.794624 | -1.783503 | -1.790776 |
| H | 9.083551 | 0.299167 | -2.178631 |
| C | -5.444736 | -1.861342 | -1.211305 |
| H | -6.191866 | -1.066832 | -1.384046 |
| H | -4.850868 | -1.933024 | -2.131132 |
| H | -6.009216 | -2.802729 | -1.072975 |
| C | -5.510132 | -1.243713 | 1.240343 |
| H | -6.016088 | -2.172048 | 1.568304 |
| H | -4.934716 | -0.846191 | 2.088147 |
| H | -6.303991 | -0.517587 | 0.992215 |
| Charge: | 0 |
| Multiplicity: | 1 |