| Title: | Mannich_S_second_TS166 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490222 |
| 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_TS166 | |||
| C | 3.092350 | 2.492706 | 1.150116 |
| H | 4.273141 | 4.102484 | 1.916476 |
| C | 4.272914 | 3.074889 | 1.539970 |
| C | 4.307700 | 0.449888 | 0.478553 |
| C | 3.128334 | 1.156938 | 0.646759 |
| C | 3.348269 | -1.811644 | 0.133247 |
| C | 4.261061 | -0.849508 | -0.256730 |
| C | 3.903674 | -3.261935 | -1.698442 |
| C | 3.115889 | -3.012606 | -0.602294 |
| H | 3.753824 | -4.179268 | -2.276246 |
| O | 2.589751 | -1.594524 | 1.244205 |
| O | 1.948096 | 0.606402 | 0.256901 |
| P | 1.266418 | -0.628799 | 1.138478 |
| O | 0.257612 | -1.189182 | 0.144128 |
| O | 0.853804 | -0.242268 | 2.505114 |
| H | -1.079942 | -0.089853 | 0.100157 |
| H | -4.647072 | -1.242063 | 4.573045 |
| C | -4.105019 | -0.911649 | 3.682565 |
| C | -2.710412 | -0.092727 | 1.401233 |
| C | -3.263664 | -1.799338 | 3.022426 |
| C | -4.236641 | 0.401683 | 3.225432 |
| C | -3.530797 | 0.804321 | 2.095803 |
| C | -2.546324 | -1.412350 | 1.882191 |
| H | -3.135318 | -2.830223 | 3.361954 |
| H | -4.866642 | 1.118837 | 3.757646 |
| H | -3.579237 | 1.845426 | 1.762307 |
| N | -2.015923 | 0.331023 | 0.243086 |
| C | -2.506116 | 1.156816 | -0.676798 |
| H | -3.474512 | 1.603036 | -0.445078 |
| C | -1.621171 | 1.980036 | -1.516410 |
| C | -0.001737 | 3.651187 | -3.069808 |
| C | -2.140519 | 3.158107 | -2.072150 |
| C | -0.276838 | 1.650230 | -1.739644 |
| C | 0.523687 | 2.483806 | -2.513861 |
| C | -1.335426 | 3.991576 | -2.842794 |
| H | -3.178896 | 3.438462 | -1.873216 |
| H | 0.162519 | 0.748015 | -1.310040 |
| H | 1.572623 | 2.218138 | -2.669748 |
| H | -1.749301 | 4.916137 | -3.253284 |
| H | 0.634994 | 4.306105 | -3.671652 |
| O | -1.813938 | -2.342958 | 1.265525 |
| H | -1.023689 | -1.978245 | 0.774545 |
| C | 1.924922 | -3.830269 | -0.248378 |
| C | -3.334377 | -0.106453 | -2.385727 |
| C | -4.225194 | -0.782726 | -1.558643 |
| O | -5.457304 | -0.419257 | -1.344597 |
| Si | -6.683418 | 0.563426 | -0.660484 |
| C | -6.081361 | 2.317859 | -0.418414 |
| C | -7.174160 | -0.225152 | 0.956695 |
| C | -8.042186 | 0.488512 | -1.938583 |
| O | -3.808676 | -1.884273 | -0.978257 |
| C | -4.669616 | -2.628528 | -0.126244 |
| H | -6.944673 | 2.938033 | -0.112494 |
| H | -5.677742 | 2.761385 | -1.344670 |
| H | -5.322232 | 2.417470 | 0.374371 |
| H | -6.330909 | -0.231576 | 1.670153 |
| H | -7.514150 | -1.265150 | 0.809833 |
| H | -8.004139 | 0.339881 | 1.419184 |
| H | -8.927493 | 1.057953 | -1.603108 |
| H | -7.706895 | 0.915754 | -2.899937 |
| H | -8.358039 | -0.553460 | -2.120939 |
| H | -4.111616 | -3.537145 | 0.132255 |
| H | -5.599745 | -2.886079 | -0.658344 |
| H | -4.899072 | -2.053505 | 0.784476 |
| C | 1.783791 | 3.206112 | 1.146546 |
| C | 0.703531 | 2.710282 | 1.891602 |
| C | -0.567395 | 3.243396 | 1.732869 |
| C | -0.745794 | 4.303443 | 0.848171 |
| C | 0.321770 | 4.877339 | 0.165554 |
| C | 1.586939 | 4.316424 | 0.316408 |
| H | 0.840144 | 1.848265 | 2.548916 |
| H | -1.415903 | 2.820697 | 2.272459 |
| N | -2.100855 | 4.784662 | 0.576977 |
| H | 0.145767 | 5.714327 | -0.510543 |
| H | 2.424759 | 4.711888 | -0.264593 |
| C | 0.924008 | -4.011100 | -1.211787 |
| C | -0.312504 | -4.543101 | -0.865734 |
| C | -0.532977 | -4.903565 | 0.458259 |
| C | 0.461699 | -4.800330 | 1.424866 |
| C | 1.692980 | -4.269896 | 1.062555 |
| H | 1.087731 | -3.648327 | -2.229813 |
| H | -1.122214 | -4.626247 | -1.590962 |
| N | -1.878240 | -5.321351 | 0.866374 |
| H | 0.247642 | -5.091749 | 2.453321 |
| H | 2.464233 | -4.137420 | 1.823340 |
| O | -2.230442 | 5.818312 | -0.039485 |
| O | -3.033726 | 4.098605 | 0.958218 |
| O | -2.065584 | -5.579051 | 2.033670 |
| O | -2.736445 | -5.377736 | 0.006464 |
| C | 5.496317 | 2.350792 | 1.511291 |
| C | 5.518066 | 1.022558 | 0.993005 |
| C | 6.699721 | 2.924539 | 2.005327 |
| C | 7.872707 | 2.210226 | 2.011689 |
| H | 6.671504 | 3.947328 | 2.393641 |
| H | 8.790349 | 2.660439 | 2.400415 |
| C | 6.744171 | 0.302567 | 1.033556 |
| C | 7.888742 | 0.879713 | 1.529242 |
| H | 6.765836 | -0.728420 | 0.672955 |
| H | 8.817886 | 0.303541 | 1.557776 |
| C | 5.032780 | -1.087053 | -1.446543 |
| C | 4.880038 | -2.327130 | -2.136040 |
| C | 5.916234 | -0.119904 | -2.003871 |
| C | 6.645835 | -0.390899 | -3.137119 |
| H | 6.011528 | 0.856263 | -1.525960 |
| H | 7.317104 | 0.371535 | -3.542530 |
| C | 5.659786 | -2.583603 | -3.297160 |
| C | 6.531808 | -1.642635 | -3.786238 |
| H | 5.541074 | -3.546230 | -3.804088 |
| H | 7.123647 | -1.850237 | -4.682072 |
| C | -2.084960 | -0.857590 | -2.781954 |
| H | -1.535348 | -1.240191 | -1.904729 |
| H | -2.328320 | -1.730484 | -3.417030 |
| H | -1.409069 | -0.203395 | -3.355910 |
| C | -3.907927 | 0.862495 | -3.389657 |
| H | -4.391430 | 0.321494 | -4.226218 |
| H | -4.662514 | 1.535609 | -2.951633 |
| H | -3.111515 | 1.489866 | -3.820837 |
| Charge: | 0 |
| Multiplicity: | 1 |