| Title: | Mannich_R_second_TS95 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490495 |
| 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_second_TS95 | |||
| C | 3.539318 | -2.404741 | 0.012786 |
| H | 4.938485 | -3.793718 | -0.816560 |
| C | 4.685304 | -2.739125 | -0.669835 |
| C | 4.074302 | -0.016851 | -0.261574 |
| C | 3.250676 | -1.023274 | 0.205997 |
| C | 2.421141 | 1.815800 | -0.386728 |
| C | 3.679332 | 1.394180 | 0.004898 |
| C | 2.781118 | 4.017288 | 0.508160 |
| C | 1.948122 | 3.136096 | -0.140019 |
| H | 2.440070 | 5.039736 | 0.697233 |
| O | 1.580455 | 0.931906 | -1.003360 |
| O | 2.093879 | -0.686513 | 0.849017 |
| P | 0.817765 | -0.216605 | -0.088184 |
| O | -0.142411 | 0.461284 | 0.859686 |
| O | 0.356638 | -1.297662 | -0.997159 |
| H | -1.778086 | 0.344358 | 1.386839 |
| H | -3.243512 | 5.318236 | 4.102674 |
| C | -3.147113 | 4.362627 | 3.580098 |
| C | -2.868995 | 1.901889 | 2.247098 |
| C | -1.921364 | 3.709071 | 3.551501 |
| C | -4.243985 | 3.796708 | 2.932104 |
| C | -4.095147 | 2.576638 | 2.282043 |
| C | -1.745568 | 2.488312 | 2.884037 |
| H | -1.043078 | 4.127166 | 4.050168 |
| H | -5.212968 | 4.300795 | 2.922517 |
| H | -4.960307 | 2.147138 | 1.776935 |
| N | -2.738090 | 0.627552 | 1.644377 |
| C | -3.741340 | -0.207259 | 1.345742 |
| H | -4.705670 | 0.058272 | 1.787155 |
| C | -3.482667 | -1.663943 | 1.285202 |
| C | -3.068286 | -4.440190 | 1.237386 |
| C | -4.480219 | -2.541927 | 1.733375 |
| C | -2.280632 | -2.192524 | 0.797066 |
| C | -2.083348 | -3.569825 | 0.766459 |
| C | -4.269515 | -3.919429 | 1.721473 |
| H | -5.426402 | -2.141138 | 2.110252 |
| H | -1.497684 | -1.549628 | 0.393392 |
| H | -1.146132 | -3.951479 | 0.354809 |
| H | -5.048322 | -4.590662 | 2.093957 |
| H | -2.899462 | -5.521128 | 1.222684 |
| O | -0.522480 | 1.950978 | 2.929204 |
| H | -0.289129 | 1.367880 | 2.156761 |
| C | 0.575430 | 3.538408 | -0.539471 |
| C | -4.514522 | 0.333169 | -0.627318 |
| C | -4.214548 | -0.862446 | -1.294030 |
| O | -3.060240 | -1.108153 | -1.815453 |
| Si | -2.248474 | -1.121772 | -3.357162 |
| C | -1.283617 | -2.708361 | -3.355174 |
| C | -1.194748 | 0.403288 | -3.482849 |
| C | -3.633114 | -1.049677 | -4.623682 |
| O | -5.115624 | -1.822140 | -1.290531 |
| C | -4.770494 | -3.136971 | -1.707470 |
| H | -1.928759 | -3.590339 | -3.201124 |
| H | -0.541773 | -2.644003 | -2.538476 |
| H | -0.743654 | -2.836526 | -4.310595 |
| H | -0.435842 | 0.416405 | -2.684498 |
| H | -1.804598 | 1.319225 | -3.419894 |
| H | -0.667157 | 0.406651 | -4.454566 |
| H | -4.274618 | -1.947576 | -4.625712 |
| H | -3.202094 | -0.951014 | -5.636711 |
| H | -4.276046 | -0.166398 | -4.455564 |
| H | -3.817819 | -3.453720 | -1.258124 |
| H | -4.709261 | -3.187370 | -2.806312 |
| H | -5.584764 | -3.782276 | -1.353459 |
| C | 2.598843 | -3.440218 | 0.510345 |
| C | 2.144059 | -4.444359 | -0.354953 |
| C | 1.239252 | -5.406029 | 0.079629 |
| C | 0.799945 | -5.358608 | 1.398579 |
| C | 1.246245 | -4.387591 | 2.289682 |
| C | 2.141574 | -3.427307 | 1.836446 |
| H | 2.475323 | -4.446073 | -1.396466 |
| H | 0.852471 | -6.171885 | -0.593467 |
| N | -0.223362 | -6.312426 | 1.843341 |
| H | 0.873340 | -4.381748 | 3.314442 |
| H | 2.481262 | -2.645464 | 2.518218 |
| C | -0.295417 | 4.068160 | 0.420487 |
| C | -1.587828 | 4.454969 | 0.081009 |
| C | -1.990997 | 4.324349 | -1.242750 |
| C | -1.144019 | 3.816750 | -2.224587 |
| C | 0.134493 | 3.412425 | -1.864618 |
| H | 0.032664 | 4.137376 | 1.459912 |
| H | -2.283346 | 4.831421 | 0.833643 |
| N | -3.363962 | 4.690954 | -1.613263 |
| H | -1.498063 | 3.738901 | -3.252873 |
| H | 0.802523 | 2.994119 | -2.620602 |
| O | -0.771317 | -6.984647 | 0.991088 |
| O | -0.482452 | -6.356823 | 3.024738 |
| O | -4.093698 | 5.110901 | -0.740722 |
| O | -3.696695 | 4.536249 | -2.770643 |
| C | 5.548931 | -1.748559 | -1.206307 |
| C | 5.235363 | -0.370388 | -1.023599 |
| C | 6.707686 | -2.108355 | -1.948237 |
| C | 7.510340 | -1.147653 | -2.512010 |
| H | 6.943555 | -3.170026 | -2.070112 |
| H | 8.396747 | -1.435573 | -3.084040 |
| C | 6.073065 | 0.599354 | -1.642245 |
| H | 5.825050 | 1.658313 | -1.544492 |
| C | 7.179239 | 0.220877 | -2.364546 |
| H | 7.806780 | 0.983872 | -2.833717 |
| C | 4.521959 | 2.300455 | 0.729070 |
| C | 4.069839 | 3.631925 | 0.958229 |
| C | 5.780352 | 1.915601 | 1.271842 |
| C | 6.559113 | 2.814524 | 1.960214 |
| H | 6.125419 | 0.887538 | 1.145846 |
| H | 7.520672 | 2.493946 | 2.370985 |
| C | 4.903343 | 4.542893 | 1.663799 |
| C | 6.124801 | 4.148418 | 2.150326 |
| H | 4.546257 | 5.565132 | 1.821842 |
| H | 6.756186 | 4.855152 | 2.695904 |
| C | -5.979763 | 0.589760 | -0.344656 |
| H | -6.108848 | 1.480615 | 0.290292 |
| H | -6.540386 | 0.781281 | -1.278444 |
| H | -6.459230 | -0.269000 | 0.153615 |
| C | -3.639498 | 1.511455 | -0.979395 |
| H | -3.882562 | 2.373152 | -0.340922 |
| H | -2.568991 | 1.285552 | -0.839844 |
| H | -3.788977 | 1.829861 | -2.028708 |
| Charge: | 0 |
| Multiplicity: | 1 |