| Title: | Mannich_R_initial_TS462_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490433 |
| 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_R_initial_TS462_2 | |||
| C | 3.681962 | -2.528141 | 0.004212 |
| H | 5.122986 | -3.932865 | -0.721189 |
| C | 4.878950 | -2.876610 | -0.570828 |
| C | 4.261196 | -0.140983 | -0.194434 |
| C | 3.395731 | -1.145679 | 0.195358 |
| C | 2.608377 | 1.673159 | -0.476695 |
| C | 3.839049 | 1.273092 | 0.017868 |
| C | 2.888687 | 3.902795 | 0.373975 |
| C | 2.099832 | 2.994084 | -0.293035 |
| H | 2.533689 | 4.929381 | 0.507215 |
| O | 1.840545 | 0.773735 | -1.150462 |
| O | 2.188620 | -0.817975 | 0.739569 |
| P | 0.989603 | -0.368230 | -0.310124 |
| O | -0.079882 | 0.258925 | 0.531590 |
| O | 0.677410 | -1.471365 | -1.278428 |
| H | -1.778785 | 0.836266 | -0.209772 |
| H | -4.555425 | -0.320088 | -5.176004 |
| C | -4.201847 | -0.015928 | -4.187366 |
| C | -3.291748 | 0.739507 | -1.636360 |
| C | -2.874062 | -0.231270 | -3.823560 |
| C | -5.058455 | 0.628027 | -3.297602 |
| C | -4.606333 | 1.001915 | -2.033910 |
| C | -2.402438 | 0.162329 | -2.570124 |
| H | -2.159128 | -0.675547 | -4.521352 |
| H | -6.089997 | 0.848814 | -3.582582 |
| H | -5.298454 | 1.518788 | -1.368440 |
| N | -2.781437 | 1.055846 | -0.357650 |
| C | -3.528482 | 1.480757 | 0.673637 |
| H | -4.517073 | 1.840993 | 0.389228 |
| C | -2.956447 | 2.214076 | 1.819642 |
| C | -2.011071 | 3.726250 | 3.980250 |
| C | -3.736024 | 3.245395 | 2.365187 |
| C | -1.695551 | 1.946126 | 2.366616 |
| C | -1.233171 | 2.700293 | 3.443039 |
| C | -3.265868 | 4.001362 | 3.434549 |
| H | -4.711592 | 3.475709 | 1.927803 |
| H | -1.049784 | 1.181366 | 1.929281 |
| H | -0.243560 | 2.486672 | 3.856813 |
| H | -3.879908 | 4.809607 | 3.841259 |
| H | -1.638170 | 4.316478 | 4.822519 |
| O | -1.097051 | 0.134825 | -2.263195 |
| H | -0.628711 | -0.732710 | -2.129140 |
| C | 0.727608 | 3.347834 | -0.742263 |
| C | -4.578173 | -0.157209 | 1.716098 |
| C | -3.497637 | -1.031007 | 1.556190 |
| O | -3.208505 | -1.597390 | 0.427274 |
| Si | -3.508932 | -3.079165 | -0.435395 |
| C | -4.008729 | -4.332745 | 0.857600 |
| C | -1.918288 | -3.440514 | -1.327913 |
| C | -4.907880 | -2.798696 | -1.638981 |
| O | -2.658499 | -1.181463 | 2.555043 |
| C | -1.452411 | -1.924740 | 2.373282 |
| H | -4.309801 | -5.269371 | 0.353994 |
| H | -4.879749 | -3.970606 | 1.433944 |
| H | -3.208820 | -4.600625 | 1.568505 |
| H | -1.026941 | -3.051108 | -0.805677 |
| H | -1.925830 | -2.974680 | -2.329496 |
| H | -1.802115 | -4.531308 | -1.460590 |
| H | -4.951091 | -3.662076 | -2.329255 |
| H | -4.740752 | -1.894239 | -2.249134 |
| H | -5.890400 | -2.716338 | -1.144705 |
| H | -1.678652 | -2.988432 | 2.196059 |
| H | -0.907057 | -1.819682 | 3.320155 |
| H | -0.866045 | -1.489776 | 1.551269 |
| C | 2.629165 | -3.513811 | 0.356421 |
| C | 2.098647 | -4.351501 | -0.630926 |
| C | 1.004663 | -5.165484 | -0.361191 |
| C | 0.445971 | -5.129059 | 0.911810 |
| C | 0.987637 | -4.350616 | 1.932633 |
| C | 2.079415 | -3.544395 | 1.646282 |
| H | 2.506994 | -4.311843 | -1.643334 |
| H | 0.555478 | -5.788765 | -1.134699 |
| N | -0.784012 | -5.879070 | 1.175869 |
| H | 0.536514 | -4.368024 | 2.925267 |
| H | 2.492970 | -2.898963 | 2.423860 |
| C | -0.130616 | 4.015898 | 0.143568 |
| C | -1.447407 | 4.291131 | -0.202503 |
| C | -1.895241 | 3.908254 | -1.461897 |
| C | -1.057172 | 3.292263 | -2.385507 |
| C | 0.249930 | 3.003881 | -2.015286 |
| H | 0.219412 | 4.272353 | 1.146485 |
| H | -2.130636 | 4.762134 | 0.504892 |
| N | -3.308643 | 4.086933 | -1.800778 |
| H | -1.446136 | 3.001858 | -3.362077 |
| H | 0.895388 | 2.471777 | -2.714272 |
| O | -1.261084 | -6.534045 | 0.273855 |
| O | -1.278776 | -5.778877 | 2.282903 |
| O | -4.094753 | 4.230162 | -0.880237 |
| O | -3.622898 | 4.060933 | -2.968522 |
| C | 5.801898 | -1.888671 | -1.007008 |
| C | 5.484315 | -0.507093 | -0.849069 |
| C | 7.020779 | -2.257182 | -1.640018 |
| C | 7.880171 | -1.303659 | -2.127159 |
| H | 7.256745 | -3.320883 | -1.742802 |
| H | 8.812422 | -1.599109 | -2.616531 |
| C | 6.381925 | 0.454050 | -1.392939 |
| H | 6.133441 | 1.514885 | -1.323260 |
| C | 7.546429 | 0.066862 | -2.011790 |
| H | 8.217810 | 0.825133 | -2.424581 |
| C | 4.618711 | 2.206373 | 0.776890 |
| C | 4.146750 | 3.543084 | 0.922168 |
| C | 5.832274 | 1.848398 | 1.429130 |
| C | 6.555724 | 2.776211 | 2.139489 |
| H | 6.187333 | 0.817712 | 1.368597 |
| H | 7.483877 | 2.475610 | 2.633852 |
| C | 4.924955 | 4.484431 | 1.651070 |
| C | 6.107284 | 4.115005 | 2.242984 |
| H | 4.556107 | 5.510900 | 1.741130 |
| H | 6.695677 | 4.845810 | 2.804787 |
| C | -4.892782 | 0.318605 | 3.113079 |
| H | -5.463604 | -0.454788 | 3.662762 |
| H | -3.987619 | 0.550667 | 3.692243 |
| H | -5.519298 | 1.225960 | 3.078015 |
| C | -5.783557 | -0.338544 | 0.822986 |
| H | -6.369526 | 0.596540 | 0.766463 |
| H | -5.512195 | -0.627568 | -0.200977 |
| H | -6.461484 | -1.111086 | 1.236118 |
| Charge: | 0 |
| Multiplicity: | 1 |