| Title: | Mannich_S_second_TS182 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490229 |
| 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_TS182 | |||
| C | -3.637869 | -3.016859 | 0.010322 |
| H | -4.580662 | -4.687503 | 0.956810 |
| C | -4.683071 | -3.644099 | 0.642376 |
| C | -4.941085 | -0.923394 | -0.094990 |
| C | -3.804984 | -1.656995 | -0.392313 |
| C | -3.871268 | 1.291223 | 0.022771 |
| C | -4.937852 | 0.532090 | -0.428299 |
| C | -4.708107 | 3.293184 | -1.011348 |
| C | -3.725718 | 2.678300 | -0.274026 |
| H | -4.626089 | 4.359161 | -1.246027 |
| O | -2.877075 | 0.691267 | 0.729157 |
| O | -2.773310 | -1.053384 | -1.039178 |
| P | -1.723696 | -0.118407 | -0.153992 |
| O | -1.011128 | 0.768617 | -1.105132 |
| O | -1.036678 | -0.980219 | 0.872840 |
| H | 3.569513 | -2.408915 | 1.018262 |
| H | 1.313382 | 2.067679 | 3.931460 |
| C | 1.885132 | 1.313909 | 3.383725 |
| C | 3.338136 | -0.575450 | 1.955585 |
| C | 1.211736 | 0.324498 | 2.672853 |
| C | 3.280591 | 1.349591 | 3.412932 |
| C | 4.003748 | 0.395033 | 2.704492 |
| C | 1.932390 | -0.636790 | 1.949800 |
| H | 0.120451 | 0.288761 | 2.635493 |
| H | 3.802534 | 2.119818 | 3.985302 |
| H | 5.097245 | 0.404055 | 2.731530 |
| N | 4.036348 | -1.510052 | 1.151933 |
| C | 5.071758 | -1.178769 | 0.374157 |
| H | 5.552763 | -0.232062 | 0.629621 |
| C | 5.971038 | -2.199514 | -0.186317 |
| C | 7.767861 | -4.041605 | -1.290840 |
| C | 7.295121 | -1.827141 | -0.461195 |
| C | 5.557271 | -3.510374 | -0.462070 |
| C | 6.453036 | -4.420420 | -1.017269 |
| C | 8.190026 | -2.742561 | -1.006108 |
| H | 7.622765 | -0.804989 | -0.248687 |
| H | 4.537235 | -3.844151 | -0.257493 |
| H | 6.114382 | -5.436469 | -1.235911 |
| H | 9.220406 | -2.440403 | -1.212102 |
| H | 8.466961 | -4.762121 | -1.724703 |
| O | 1.365769 | -1.588911 | 1.208068 |
| H | 0.366740 | -1.405635 | 1.069030 |
| C | -2.473490 | 3.361060 | 0.146281 |
| C | 4.232445 | -0.377083 | -1.556612 |
| C | 4.126531 | 0.911927 | -1.015217 |
| O | 5.203359 | 1.656193 | -0.929313 |
| Si | 5.228057 | 3.380962 | -0.617283 |
| C | 4.071767 | 4.181677 | -1.845950 |
| C | 7.016136 | 3.781243 | -0.992507 |
| C | 4.802785 | 3.705143 | 1.166020 |
| O | 3.084404 | 1.497351 | -0.472699 |
| C | 1.710671 | 1.242692 | -0.797236 |
| H | 4.217920 | 5.276570 | -1.836090 |
| H | 3.016014 | 3.994842 | -1.593213 |
| H | 4.269756 | 3.818582 | -2.870318 |
| H | 7.270887 | 3.544203 | -2.040245 |
| H | 7.698201 | 3.212005 | -0.336500 |
| H | 7.212890 | 4.856187 | -0.829074 |
| H | 4.684646 | 4.790026 | 1.336303 |
| H | 3.850910 | 3.227238 | 1.447247 |
| H | 5.590022 | 3.327901 | 1.842760 |
| H | 1.328907 | 0.389150 | -0.232342 |
| H | 1.588003 | 1.076975 | -1.875357 |
| H | 1.163304 | 2.142655 | -0.494335 |
| C | -2.282830 | -3.614461 | -0.126035 |
| C | -1.593896 | -4.003582 | 1.030623 |
| C | -0.239091 | -4.306715 | 0.987285 |
| C | 0.413143 | -4.247526 | -0.240057 |
| C | -0.262069 | -3.951035 | -1.422339 |
| C | -1.611003 | -3.631083 | -1.356281 |
| H | -2.106700 | -3.970991 | 1.994907 |
| H | 0.324523 | -4.527651 | 1.893865 |
| N | 1.860197 | -4.424276 | -0.289858 |
| H | 0.280992 | -3.928222 | -2.367649 |
| H | -2.137683 | -3.332478 | -2.264415 |
| C | -1.666168 | 3.991058 | -0.809051 |
| C | -0.427856 | 4.520457 | -0.462493 |
| C | 0.002194 | 4.405766 | 0.856259 |
| C | -0.791047 | 3.815868 | 1.837122 |
| C | -2.028238 | 3.300639 | 1.475428 |
| H | -1.990295 | 4.014878 | -1.852156 |
| H | 0.218232 | 4.988287 | -1.206210 |
| N | 1.339302 | 4.888160 | 1.220077 |
| H | -0.427332 | 3.755304 | 2.863024 |
| H | -2.647190 | 2.811941 | 2.229914 |
| O | 2.383895 | -4.569129 | -1.375718 |
| O | 2.480703 | -4.397112 | 0.758868 |
| O | 1.701704 | 4.748296 | 2.368608 |
| O | 2.016592 | 5.393712 | 0.346446 |
| C | -5.886479 | -2.951734 | 0.944095 |
| C | -6.006393 | -1.567742 | 0.617335 |
| C | -6.949826 | -3.602723 | 1.627960 |
| C | -8.074851 | -2.912699 | 2.006624 |
| H | -6.848530 | -4.667610 | 1.859525 |
| H | -8.884206 | -3.423546 | 2.535694 |
| C | -7.169335 | -0.874828 | 1.057380 |
| C | -8.175019 | -1.528663 | 1.728471 |
| H | -7.257872 | 0.195719 | 0.862535 |
| H | -9.057676 | -0.972023 | 2.056131 |
| C | -5.928685 | 1.166628 | -1.247139 |
| C | -5.822576 | 2.565322 | -1.508934 |
| C | -6.997425 | 0.448880 | -1.853627 |
| C | -7.932078 | 1.090034 | -2.630942 |
| H | -7.066602 | -0.630293 | -1.701260 |
| H | -8.742657 | 0.515305 | -3.088014 |
| C | -6.813202 | 3.201967 | -2.306324 |
| C | -7.850088 | 2.485754 | -2.851621 |
| H | -6.726794 | 4.277752 | -2.488241 |
| H | -8.602957 | 2.986219 | -3.467007 |
| C | 3.051334 | -1.300780 | -1.724864 |
| H | 3.424589 | -2.328784 | -1.876021 |
| H | 2.376959 | -1.320991 | -0.856571 |
| H | 2.450178 | -1.052191 | -2.618210 |
| C | 5.323527 | -0.563851 | -2.591325 |
| H | 4.975889 | -0.189363 | -3.573686 |
| H | 6.248884 | -0.028464 | -2.334596 |
| H | 5.562321 | -1.632536 | -2.714859 |
| Charge: | 0 |
| Multiplicity: | 1 |