| Title: | Mannich_S_initial_TS460_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490116 |
| 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_TS460_0 | |||
| C | 1.442065 | 3.209148 | -0.099743 |
| H | 1.567208 | 5.112071 | 0.873432 |
| C | 2.073495 | 4.165076 | 0.664519 |
| C | 3.439079 | 1.776327 | 0.073974 |
| C | 2.155538 | 2.007766 | -0.389585 |
| C | 3.471405 | -0.690748 | -0.035889 |
| C | 4.114616 | 0.503274 | -0.300843 |
| C | 5.277162 | -1.988019 | -0.953342 |
| C | 4.043997 | -1.954562 | -0.351843 |
| H | 5.734411 | -2.951600 | -1.198298 |
| O | 2.224240 | -0.675695 | 0.521227 |
| O | 1.547261 | 1.062720 | -1.158455 |
| P | 0.952538 | -0.321737 | -0.476619 |
| O | 0.771515 | -1.309664 | -1.568965 |
| O | -0.178191 | 0.029206 | 0.467245 |
| H | -1.812275 | 0.574960 | 0.459241 |
| H | -2.955493 | 3.388845 | 5.457834 |
| C | -2.908046 | 2.902216 | 4.479569 |
| C | -2.772013 | 1.631502 | 1.987312 |
| C | -1.977939 | 1.896293 | 4.254662 |
| C | -3.769595 | 3.295424 | 3.452658 |
| C | -3.688701 | 2.664178 | 2.217520 |
| C | -1.886518 | 1.240285 | 3.017050 |
| H | -1.289608 | 1.571172 | 5.038534 |
| H | -4.496472 | 4.096959 | 3.607248 |
| H | -4.346179 | 2.990214 | 1.407465 |
| N | -2.730828 | 0.963246 | 0.737146 |
| C | -3.769541 | 0.804267 | -0.083068 |
| H | -4.639056 | 1.434477 | 0.116490 |
| C | -3.529337 | 0.496427 | -1.509198 |
| C | -3.070962 | 0.030338 | -4.232063 |
| C | -4.420389 | 0.990270 | -2.472296 |
| C | -2.415793 | -0.245571 | -1.925157 |
| C | -2.184766 | -0.473079 | -3.277459 |
| C | -4.189374 | 0.761687 | -3.827337 |
| H | -5.280069 | 1.592727 | -2.163268 |
| H | -1.708126 | -0.654265 | -1.202651 |
| H | -1.292032 | -1.035065 | -3.564295 |
| H | -4.875951 | 1.178649 | -4.568720 |
| H | -2.884939 | -0.138524 | -5.296696 |
| O | -1.005968 | 0.239566 | 2.918828 |
| H | -0.633920 | 0.099435 | 2.006014 |
| C | 3.263513 | -3.182808 | -0.052627 |
| C | -5.044816 | -0.826226 | 0.625345 |
| C | -4.164123 | -1.819863 | 0.178562 |
| O | -3.099810 | -2.067048 | 0.876494 |
| Si | -2.028731 | -3.464402 | 0.864940 |
| C | -1.305720 | -3.745582 | -0.827093 |
| C | -3.123089 | -4.892727 | 1.384593 |
| C | -0.785112 | -3.024848 | 2.175510 |
| O | -4.182469 | -2.513034 | -0.946986 |
| C | -5.207946 | -2.560051 | -1.920250 |
| H | -2.090078 | -3.721042 | -1.600573 |
| H | -0.851411 | -4.752460 | -0.849978 |
| H | -0.527930 | -3.002326 | -1.083377 |
| H | -3.902861 | -5.104303 | 0.632095 |
| H | -3.613381 | -4.696806 | 2.354459 |
| H | -2.505150 | -5.802832 | 1.496343 |
| H | -0.349037 | -3.952234 | 2.585940 |
| H | 0.029272 | -2.403474 | 1.767400 |
| H | -1.256104 | -2.461320 | 2.998860 |
| H | -5.222272 | -1.633507 | -2.513912 |
| H | -6.189374 | -2.751172 | -1.461007 |
| H | -4.941267 | -3.401746 | -2.574246 |
| C | 0.052481 | 3.421053 | -0.580004 |
| C | -0.884168 | 4.024642 | 0.271916 |
| C | -2.190239 | 4.250300 | -0.142569 |
| C | -2.560991 | 3.857754 | -1.422327 |
| C | -1.655527 | 3.273661 | -2.304005 |
| C | -0.353693 | 3.053643 | -1.875278 |
| H | -0.600935 | 4.290019 | 1.293415 |
| H | -2.918213 | 4.708690 | 0.525888 |
| N | -3.953717 | 4.010824 | -1.834831 |
| H | -1.981998 | 2.974054 | -3.301435 |
| H | 0.356331 | 2.578251 | -2.551943 |
| C | 2.756026 | -3.962491 | -1.097387 |
| C | 1.942470 | -5.057426 | -0.831422 |
| C | 1.638636 | -5.356679 | 0.492858 |
| C | 2.166270 | -4.626737 | 1.554259 |
| C | 2.976937 | -3.535933 | 1.272135 |
| H | 2.955948 | -3.670777 | -2.130673 |
| H | 1.509216 | -5.652972 | -1.635387 |
| N | 0.672298 | -6.423592 | 0.776268 |
| H | 1.918607 | -4.901074 | 2.579832 |
| H | 3.371943 | -2.928625 | 2.089967 |
| O | -4.194673 | 4.084843 | -3.018390 |
| O | -4.802649 | 4.024410 | -0.959383 |
| O | 0.299846 | -6.558493 | 1.925070 |
| O | 0.272665 | -7.090642 | -0.154623 |
| C | 3.366767 | 3.959876 | 1.207162 |
| C | 4.052564 | 2.741245 | 0.938070 |
| C | 3.976854 | 4.937978 | 2.040418 |
| C | 5.203339 | 4.709205 | 2.612681 |
| H | 3.442721 | 5.874658 | 2.227394 |
| H | 5.661764 | 5.464809 | 3.256641 |
| C | 5.309731 | 2.523666 | 1.568754 |
| C | 5.868214 | 3.480688 | 2.381571 |
| H | 5.831051 | 1.577711 | 1.409435 |
| H | 6.833188 | 3.288788 | 2.859177 |
| C | 5.376229 | 0.468705 | -0.983790 |
| C | 5.966433 | -0.792393 | -1.289396 |
| C | 6.049989 | 1.646657 | -1.413194 |
| C | 7.257080 | 1.574965 | -2.066290 |
| H | 5.592994 | 2.620680 | -1.227727 |
| H | 7.752821 | 2.494647 | -2.389637 |
| C | 7.222217 | -0.833851 | -1.954952 |
| C | 7.860059 | 0.322253 | -2.331356 |
| H | 7.667856 | -1.809493 | -2.172068 |
| H | 8.823490 | 0.278431 | -2.846859 |
| C | -6.375116 | -0.506006 | -0.021203 |
| H | -7.152415 | -1.249405 | 0.236345 |
| H | -6.732077 | 0.463165 | 0.369891 |
| H | -6.335037 | -0.410189 | -1.114502 |
| C | -5.029811 | -0.579012 | 2.121965 |
| H | -5.688054 | -1.308902 | 2.632048 |
| H | -4.022531 | -0.674010 | 2.549006 |
| H | -5.411074 | 0.427613 | 2.357697 |
| Charge: | 0 |
| Multiplicity: | 1 |