| Title: | Mannich_S_second_TS97 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490180 |
| 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_TS97 | |||
| C | 3.862260 | -2.739979 | -0.258427 |
| H | 5.159407 | -4.336226 | -0.838922 |
| C | 5.068765 | -3.261029 | -0.655577 |
| C | 4.860827 | -0.495584 | -0.116771 |
| C | 3.763532 | -1.337792 | -0.006649 |
| C | 3.681501 | 1.675543 | -0.162155 |
| C | 4.730680 | 0.921182 | 0.328118 |
| C | 4.264769 | 3.568783 | 1.198300 |
| C | 3.397472 | 2.995156 | 0.299801 |
| H | 4.081046 | 4.586998 | 1.555386 |
| O | 2.847589 | 1.120837 | -1.081715 |
| O | 2.565182 | -0.862851 | 0.421625 |
| P | 1.633687 | 0.148849 | -0.511283 |
| O | 0.712714 | 0.871252 | 0.399329 |
| O | 1.152967 | -0.582292 | -1.744136 |
| H | -3.058084 | -1.953744 | -1.047167 |
| H | -1.849573 | 2.819476 | -3.869986 |
| C | -2.275176 | 1.977546 | -3.318539 |
| C | -3.364084 | -0.143769 | -1.898085 |
| C | -1.445544 | 0.942353 | -2.894853 |
| C | -3.645400 | 1.954715 | -3.048799 |
| C | -4.191553 | 0.885253 | -2.341480 |
| C | -1.982848 | -0.139086 | -2.185026 |
| H | -0.371432 | 0.949531 | -3.093477 |
| H | -4.286986 | 2.772646 | -3.383996 |
| H | -5.261354 | 0.872338 | -2.121319 |
| N | -3.796830 | -1.257494 | -1.148462 |
| C | -4.941123 | -1.419333 | -0.499643 |
| H | -5.728413 | -0.696166 | -0.725131 |
| C | -5.370780 | -2.759907 | -0.077837 |
| C | -6.273979 | -5.295358 | 0.703391 |
| C | -6.739713 | -3.001831 | 0.111093 |
| C | -4.462478 | -3.811813 | 0.116607 |
| C | -4.910499 | -5.069642 | 0.506969 |
| C | -7.188382 | -4.261512 | 0.499118 |
| H | -7.459671 | -2.195946 | -0.057708 |
| H | -3.386596 | -3.678139 | -0.026411 |
| H | -4.175081 | -5.865869 | 0.646098 |
| H | -8.258604 | -4.437526 | 0.637450 |
| H | -6.625620 | -6.284870 | 1.008606 |
| O | -1.282820 | -1.180644 | -1.746602 |
| H | -0.271746 | -0.985386 | -1.761438 |
| C | 2.110266 | 3.635219 | -0.072859 |
| C | -4.781166 | -0.520363 | 1.645856 |
| C | -4.239284 | 0.652224 | 1.130703 |
| O | -4.968785 | 1.628465 | 0.650949 |
| Si | -5.656138 | 3.159794 | 1.040173 |
| C | -4.623217 | 3.944735 | 2.384715 |
| C | -7.401534 | 2.835972 | 1.638864 |
| C | -5.660536 | 4.087205 | -0.573276 |
| O | -2.935923 | 0.723475 | 1.020277 |
| C | -2.274559 | 1.867389 | 0.479575 |
| H | -4.393155 | 3.224753 | 3.190811 |
| H | -5.175995 | 4.787360 | 2.838397 |
| H | -3.679342 | 4.345028 | 1.978741 |
| H | -7.418185 | 2.276865 | 2.590075 |
| H | -7.986204 | 2.267127 | 0.894472 |
| H | -7.920452 | 3.797951 | 1.805271 |
| H | -6.147480 | 3.493194 | -1.366626 |
| H | -6.222935 | 5.032299 | -0.463909 |
| H | -4.639357 | 4.347187 | -0.898518 |
| H | -2.738682 | 2.170546 | -0.471815 |
| H | -1.226092 | 1.559392 | 0.337783 |
| H | -2.327680 | 2.693818 | 1.206166 |
| C | 2.661036 | -3.600193 | -0.068563 |
| C | 2.603541 | -4.537127 | 0.971097 |
| C | 1.455190 | -5.295575 | 1.181994 |
| C | 0.366122 | -5.103868 | 0.336264 |
| C | 0.405973 | -4.202321 | -0.724264 |
| C | 1.560981 | -3.458935 | -0.924691 |
| H | 3.459208 | -4.651565 | 1.642072 |
| H | 1.386767 | -6.013678 | 2.000099 |
| N | -0.870510 | -5.853237 | 0.583027 |
| H | -0.461242 | -4.073977 | -1.372454 |
| H | 1.598002 | -2.721032 | -1.727805 |
| C | 1.273676 | 4.100054 | 0.951235 |
| C | -0.002391 | 4.569741 | 0.675931 |
| C | -0.441580 | 4.570963 | -0.644770 |
| C | 0.380482 | 4.160244 | -1.691430 |
| C | 1.656358 | 3.696697 | -1.398658 |
| H | 1.608574 | 4.031799 | 1.988916 |
| H | -0.668087 | 4.901641 | 1.472934 |
| N | -1.817440 | 4.976456 | -0.930371 |
| H | 0.010312 | 4.189606 | -2.716366 |
| H | 2.297363 | 3.342645 | -2.207276 |
| O | -1.822053 | -5.621838 | -0.140710 |
| O | -0.887471 | -6.652739 | 1.491303 |
| O | -2.182695 | 5.006800 | -2.085511 |
| O | -2.535422 | 5.247775 | 0.015562 |
| C | 6.191956 | -2.424854 | -0.892365 |
| C | 6.084347 | -1.025779 | -0.646612 |
| C | 7.411618 | -2.955640 | -1.394499 |
| C | 8.477597 | -2.135360 | -1.670875 |
| H | 7.481066 | -4.033822 | -1.569135 |
| H | 9.409132 | -2.553484 | -2.062489 |
| C | 7.198980 | -0.200703 | -0.967301 |
| C | 8.361081 | -0.739746 | -1.464814 |
| H | 7.120023 | 0.879020 | -0.822904 |
| H | 9.200868 | -0.083387 | -1.710179 |
| C | 5.586440 | 1.498920 | 1.326810 |
| C | 5.374500 | 2.853536 | 1.719360 |
| C | 6.619002 | 0.769420 | 1.981017 |
| C | 7.427303 | 1.366739 | 2.918602 |
| H | 6.765373 | -0.284275 | 1.738613 |
| H | 8.211971 | 0.781631 | 3.406629 |
| C | 6.237208 | 3.448733 | 2.680694 |
| C | 7.249033 | 2.727421 | 3.264041 |
| H | 6.069226 | 4.493962 | 2.958426 |
| H | 7.903863 | 3.193548 | 4.005561 |
| C | -3.831439 | -1.484237 | 2.310963 |
| H | -4.329945 | -2.447150 | 2.508963 |
| H | -2.940077 | -1.670157 | 1.688317 |
| H | -3.466941 | -1.088998 | 3.278129 |
| C | -6.212631 | -0.506071 | 2.113632 |
| H | -6.312699 | 0.008235 | 3.089559 |
| H | -6.883126 | 0.005830 | 1.402630 |
| H | -6.582478 | -1.534812 | 2.255560 |
| Charge: | 0 |
| Multiplicity: | 1 |