| Title: | Mannich_R_initial_TS70_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490276 |
| 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_TS70_0 | |||
| C | 3.175765 | 2.662694 | -0.127451 |
| H | 4.000842 | 4.393930 | 0.817192 |
| C | 4.128799 | 3.327536 | 0.606557 |
| C | 4.454589 | 0.564511 | 0.119802 |
| C | 3.386153 | 1.277119 | -0.396130 |
| C | 3.368939 | -1.649280 | 0.205210 |
| C | 4.491454 | -0.908119 | -0.119296 |
| C | 4.356190 | -3.705279 | -0.556433 |
| C | 3.275299 | -3.052620 | -0.019483 |
| H | 4.307322 | -4.783614 | -0.736372 |
| O | 2.267348 | -1.026303 | 0.718477 |
| O | 2.456401 | 0.616455 | -1.142770 |
| P | 1.286512 | -0.220429 | -0.335076 |
| O | 0.645727 | -1.146877 | -1.327636 |
| O | 0.438565 | 0.705571 | 0.480470 |
| H | -1.107236 | 1.277254 | -0.346641 |
| H | -4.078489 | 1.479548 | -5.445948 |
| C | -3.683111 | 1.455207 | -4.426856 |
| C | -2.638495 | 1.381554 | -1.812850 |
| C | -2.384199 | 1.019012 | -4.193728 |
| C | -4.460235 | 1.885904 | -3.353279 |
| C | -3.933771 | 1.856324 | -2.066968 |
| C | -1.836830 | 0.976665 | -2.905369 |
| H | -1.735780 | 0.698363 | -5.012762 |
| H | -5.467097 | 2.279802 | -3.514351 |
| H | -4.529183 | 2.271856 | -1.251783 |
| N | -2.128831 | 1.350222 | -0.493614 |
| C | -2.930993 | 1.223225 | 0.584166 |
| H | -3.985781 | 1.290715 | 0.317826 |
| C | -2.651212 | 1.864385 | 1.889805 |
| C | -2.312389 | 3.135586 | 4.367174 |
| C | -3.758331 | 2.314954 | 2.623167 |
| C | -1.365568 | 2.063831 | 2.410285 |
| C | -1.205042 | 2.693683 | 3.641783 |
| C | -3.594365 | 2.948190 | 3.851941 |
| H | -4.765632 | 2.196346 | 2.211439 |
| H | -0.493276 | 1.711670 | 1.854564 |
| H | -0.196385 | 2.838245 | 4.039679 |
| H | -4.468969 | 3.305218 | 4.402946 |
| H | -2.176164 | 3.631554 | 5.332630 |
| O | -0.539711 | 0.652315 | -2.792933 |
| H | -0.279420 | -0.134487 | -2.231847 |
| C | 1.961607 | -3.697202 | 0.250131 |
| C | -2.943975 | -0.862348 | 1.038139 |
| C | -4.304314 | -0.831767 | 1.354733 |
| O | -5.268225 | -0.837689 | 0.476265 |
| Si | -6.067885 | -1.985201 | -0.561097 |
| C | -5.889968 | -3.646829 | 0.265920 |
| C | -5.353726 | -1.901212 | -2.282082 |
| C | -7.824958 | -1.347969 | -0.539014 |
| O | -4.659110 | -0.630010 | 2.608373 |
| C | -6.022596 | -0.433901 | 2.937533 |
| H | -4.843515 | -3.996648 | 0.320412 |
| H | -6.453632 | -4.407693 | -0.304554 |
| H | -6.300565 | -3.630939 | 1.291387 |
| H | -6.092096 | -2.307546 | -2.997972 |
| H | -4.427851 | -2.490306 | -2.383913 |
| H | -5.135940 | -0.858720 | -2.579029 |
| H | -8.475808 | -1.980056 | -1.169432 |
| H | -7.873242 | -0.318009 | -0.934881 |
| H | -8.244676 | -1.343925 | 0.482018 |
| H | -6.465816 | 0.380132 | 2.342253 |
| H | -6.032544 | -0.170899 | 4.003503 |
| H | -6.598385 | -1.360613 | 2.777272 |
| C | 1.883337 | 3.292276 | -0.512266 |
| C | 1.099872 | 3.887722 | 0.487469 |
| C | -0.192323 | 4.322071 | 0.221409 |
| C | -0.682734 | 4.188225 | -1.073243 |
| C | 0.089829 | 3.662437 | -2.102737 |
| C | 1.369365 | 3.203216 | -1.812175 |
| H | 1.483093 | 3.938697 | 1.510058 |
| H | -0.833635 | 4.722544 | 1.007479 |
| N | -2.075241 | 4.558510 | -1.348411 |
| H | -0.330698 | 3.571321 | -3.104444 |
| H | 1.954255 | 2.725503 | -2.599418 |
| C | 1.181355 | -4.144588 | -0.821211 |
| C | -0.131356 | -4.554252 | -0.620641 |
| C | -0.650276 | -4.520155 | 0.669601 |
| C | 0.121565 | -4.140731 | 1.766106 |
| C | 1.427840 | -3.726512 | 1.545825 |
| H | 1.582751 | -4.092745 | -1.835450 |
| H | -0.766981 | -4.849853 | -1.455388 |
| N | -2.069726 | -4.816696 | 0.870478 |
| H | -0.313571 | -4.141172 | 2.765834 |
| H | 2.031627 | -3.374654 | 2.385426 |
| O | -2.831940 | 4.642734 | -0.400555 |
| O | -2.394160 | 4.742599 | -2.501857 |
| O | -2.733356 | -5.105557 | -0.107848 |
| O | -2.522768 | -4.723595 | 1.992305 |
| C | 5.259520 | 2.656077 | 1.143038 |
| C | 5.408297 | 1.252130 | 0.940746 |
| C | 6.215268 | 3.352451 | 1.933042 |
| C | 7.258234 | 2.687973 | 2.529604 |
| H | 6.096210 | 4.432079 | 2.067233 |
| H | 7.984866 | 3.233786 | 3.137917 |
| C | 6.479541 | 0.588595 | 1.602461 |
| H | 6.581819 | -0.493553 | 1.499991 |
| C | 7.379740 | 1.286727 | 2.371531 |
| H | 8.193942 | 0.753159 | 2.870161 |
| C | 5.595873 | -1.584283 | -0.736503 |
| C | 5.532949 | -2.997377 | -0.923110 |
| C | 6.743497 | -0.894023 | -1.218174 |
| C | 7.786043 | -1.572001 | -1.803071 |
| H | 6.787782 | 0.193177 | -1.127165 |
| H | 8.655366 | -1.017759 | -2.168054 |
| C | 6.633534 | -3.671634 | -1.519940 |
| C | 7.740308 | -2.979388 | -1.945456 |
| H | 6.576433 | -4.757279 | -1.645759 |
| H | 8.578260 | -3.508722 | -2.407560 |
| C | -1.957214 | -1.087852 | 2.158028 |
| H | -0.961427 | -0.730234 | 1.849686 |
| H | -2.248835 | -0.572101 | 3.084310 |
| H | -1.890682 | -2.170880 | 2.370731 |
| C | -2.559849 | -1.457825 | -0.293781 |
| H | -2.718015 | -2.551723 | -0.296267 |
| H | -3.135765 | -1.034921 | -1.127877 |
| H | -1.490850 | -1.286615 | -0.497702 |
| Charge: | 0 |
| Multiplicity: | 1 |