| Title: | Mannich_S_initial_TS347_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490071 |
| 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_TS347_0 | |||
| C | 3.267886 | -2.635201 | -0.196165 |
| H | 4.477728 | -4.264819 | -0.872621 |
| C | 4.401671 | -3.179713 | -0.753013 |
| C | 4.261333 | -0.386956 | -0.394695 |
| C | 3.220842 | -1.221577 | -0.030833 |
| C | 2.977583 | 1.715998 | -0.602450 |
| C | 4.106408 | 1.070689 | -0.127845 |
| C | 3.597691 | 3.780969 | 0.466924 |
| C | 2.687442 | 3.074469 | -0.282647 |
| H | 3.397222 | 4.828906 | 0.711009 |
| O | 2.082947 | 1.029552 | -1.371669 |
| O | 2.074077 | -0.669183 | 0.464957 |
| P | 1.042859 | -0.036809 | -0.660331 |
| O | -0.027928 | 0.696139 | 0.089372 |
| O | 0.693912 | -1.073103 | -1.686391 |
| H | -1.487158 | -0.113381 | 0.574109 |
| H | -3.398999 | -5.562104 | -0.491545 |
| C | -3.192043 | -4.530499 | -0.197335 |
| C | -2.642699 | -1.876677 | 0.548731 |
| C | -2.572753 | -3.658386 | -1.089284 |
| C | -3.519304 | -4.084229 | 1.081953 |
| C | -3.227985 | -2.773162 | 1.451431 |
| C | -2.296723 | -2.331840 | -0.743461 |
| H | -2.304376 | -3.979975 | -2.098960 |
| H | -3.969672 | -4.765401 | 1.807537 |
| H | -3.437211 | -2.448407 | 2.474290 |
| N | -2.361305 | -0.544126 | 0.938031 |
| C | -3.145927 | 0.163457 | 1.773803 |
| H | -4.011804 | -0.400506 | 2.128314 |
| C | -2.585516 | 1.093121 | 2.776897 |
| C | -1.647667 | 2.826665 | 4.770841 |
| C | -3.309461 | 1.277964 | 3.964484 |
| C | -1.377412 | 1.782071 | 2.598453 |
| C | -0.919151 | 2.640450 | 3.595521 |
| C | -2.846326 | 2.138386 | 4.956016 |
| H | -4.247492 | 0.734571 | 4.117590 |
| H | -0.786376 | 1.639992 | 1.688406 |
| H | 0.031359 | 3.163598 | 3.456615 |
| H | -3.420028 | 2.266629 | 5.878047 |
| H | -1.276231 | 3.501003 | 5.547728 |
| O | -1.808102 | -1.488361 | -1.670653 |
| H | -0.791128 | -1.418460 | -1.704914 |
| C | 1.375351 | 3.662412 | -0.657229 |
| C | -4.531025 | 1.578085 | 0.810399 |
| C | -4.005851 | 1.226167 | -0.440413 |
| O | -4.339003 | 0.148468 | -1.063348 |
| Si | -5.440277 | -0.621713 | -2.144413 |
| C | -6.780111 | 0.642359 | -2.472920 |
| C | -6.061617 | -2.132122 | -1.246851 |
| C | -4.444452 | -1.043867 | -3.659503 |
| O | -3.004968 | 1.923303 | -0.907226 |
| C | -2.308653 | 1.524811 | -2.093784 |
| H | -7.325674 | 0.903229 | -1.549384 |
| H | -7.514409 | 0.248038 | -3.198544 |
| H | -6.356937 | 1.570462 | -2.897251 |
| H | -6.675764 | -2.750427 | -1.926576 |
| H | -6.686152 | -1.869929 | -0.375723 |
| H | -5.219355 | -2.753315 | -0.894885 |
| H | -4.171094 | -0.136853 | -4.226411 |
| H | -3.510126 | -1.551692 | -3.360369 |
| H | -5.014847 | -1.709093 | -4.332478 |
| H | -2.743214 | 2.069248 | -2.947552 |
| H | -2.351194 | 0.435625 | -2.217722 |
| H | -1.268656 | 1.828022 | -1.930276 |
| C | 2.121211 | -3.485710 | 0.215343 |
| C | 1.646108 | -4.487157 | -0.642980 |
| C | 0.619139 | -5.338585 | -0.251159 |
| C | 0.060977 | -5.175471 | 1.012177 |
| C | 0.484259 | -4.169659 | 1.875230 |
| C | 1.512727 | -3.327814 | 1.470280 |
| H | 2.079918 | -4.589088 | -1.640865 |
| H | 0.246186 | -6.123941 | -0.909145 |
| N | -0.987553 | -6.101923 | 1.455380 |
| H | 0.015424 | -4.065873 | 2.854062 |
| H | 1.856619 | -2.540999 | 2.143658 |
| C | 0.933855 | 3.714432 | -1.986104 |
| C | -0.332303 | 4.198284 | -2.291288 |
| C | -1.159732 | 4.621950 | -1.254627 |
| C | -0.737573 | 4.618896 | 0.069323 |
| C | 0.534575 | 4.139158 | 0.356525 |
| H | 1.582055 | 3.350117 | -2.785830 |
| H | -0.697970 | 4.224054 | -3.318418 |
| N | -2.536138 | 5.029870 | -1.560867 |
| H | -1.409737 | 4.961241 | 0.856963 |
| H | 0.871094 | 4.089664 | 1.394874 |
| O | -1.426686 | -5.964382 | 2.577174 |
| O | -1.351717 | -6.957562 | 0.676099 |
| O | -3.180474 | 5.552855 | -0.677675 |
| O | -2.953502 | 4.809498 | -2.679401 |
| C | 5.481126 | -2.369475 | -1.193827 |
| C | 5.409989 | -0.955185 | -1.035071 |
| C | 6.623959 | -2.943979 | -1.815338 |
| C | 7.642367 | -2.153421 | -2.287917 |
| H | 6.672100 | -4.032204 | -1.920463 |
| H | 8.513859 | -2.605938 | -2.769145 |
| C | 6.469399 | -0.162575 | -1.557819 |
| C | 7.555055 | -0.745739 | -2.166203 |
| H | 6.409644 | 0.925142 | -1.478661 |
| H | 8.355779 | -0.116437 | -2.564881 |
| C | 5.021724 | 1.795441 | 0.706108 |
| C | 4.779152 | 3.175557 | 0.966629 |
| C | 6.148966 | 1.186055 | 1.326954 |
| C | 7.009276 | 1.917623 | 2.109995 |
| H | 6.327194 | 0.118962 | 1.183374 |
| H | 7.867195 | 1.424887 | 2.576146 |
| C | 5.694482 | 3.909752 | 1.770343 |
| C | 6.791627 | 3.299675 | 2.325441 |
| H | 5.500408 | 4.972059 | 1.947963 |
| H | 7.487782 | 3.871999 | 2.944838 |
| C | -4.254155 | 2.980918 | 1.295194 |
| H | -3.201973 | 3.265674 | 1.154469 |
| H | -4.873121 | 3.712538 | 0.742897 |
| H | -4.492626 | 3.075259 | 2.366955 |
| C | -5.862734 | 0.999557 | 1.222588 |
| H | -6.703073 | 1.603438 | 0.829477 |
| H | -5.996566 | -0.040067 | 0.884014 |
| H | -5.955715 | 1.010967 | 2.323311 |
| Charge: | 0 |
| Multiplicity: | 1 |