| Title: | Mannich_S_second_TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490137 |
| 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_TS2 | |||
| C | 1.243699 | 3.368228 | -0.044716 |
| H | 1.225044 | 5.113444 | 1.192328 |
| C | 1.791369 | 4.232788 | 0.874575 |
| C | 3.278268 | 1.976804 | 0.066705 |
| C | 2.030246 | 2.252950 | -0.459158 |
| C | 3.346713 | -0.474668 | -0.304177 |
| C | 3.993134 | 0.747788 | -0.380825 |
| C | 5.325256 | -1.672091 | -0.976086 |
| C | 4.007857 | -1.704117 | -0.590855 |
| H | 5.850164 | -2.609036 | -1.186219 |
| O | 2.049558 | -0.540964 | 0.113202 |
| O | 1.507912 | 1.399855 | -1.388033 |
| P | 0.819938 | 0.005867 | -0.846369 |
| O | 0.559822 | -0.859537 | -2.026469 |
| O | -0.293790 | 0.340119 | 0.120985 |
| H | -1.998590 | 0.664168 | 0.197159 |
| H | -3.568441 | 2.423350 | 5.563632 |
| C | -3.441970 | 2.101834 | 4.526090 |
| C | -3.102548 | 1.243136 | 1.880278 |
| C | -2.297421 | 1.409716 | 4.153833 |
| C | -4.413948 | 2.402696 | 3.569435 |
| C | -4.230211 | 1.983764 | 2.257789 |
| C | -2.094627 | 0.976230 | 2.834156 |
| H | -1.511907 | 1.178239 | 4.877630 |
| H | -5.305363 | 2.975085 | 3.837834 |
| H | -4.966485 | 2.256533 | 1.497505 |
| N | -2.964154 | 0.780557 | 0.548776 |
| C | -3.975974 | 0.420179 | -0.241152 |
| H | -4.972592 | 0.691763 | 0.110872 |
| C | -3.810654 | 0.377314 | -1.703739 |
| C | -3.541697 | 0.387648 | -4.490259 |
| C | -4.906303 | 0.690419 | -2.519703 |
| C | -2.584182 | 0.063619 | -2.300906 |
| C | -2.448921 | 0.064837 | -3.683856 |
| C | -4.768514 | 0.703994 | -3.905207 |
| H | -5.862378 | 0.966684 | -2.066568 |
| H | -1.712818 | -0.185404 | -1.696818 |
| H | -1.475046 | -0.184592 | -4.113476 |
| H | -5.622606 | 0.976861 | -4.530163 |
| H | -3.437264 | 0.399697 | -5.579032 |
| O | -0.976640 | 0.284757 | 2.590754 |
| H | -0.669734 | 0.281711 | 1.639298 |
| C | 3.258127 | -2.983892 | -0.454176 |
| C | -4.634024 | -1.660357 | 0.259601 |
| C | -3.368299 | -2.181126 | 0.007787 |
| O | -2.378043 | -2.062735 | 0.846597 |
| Si | -1.642444 | -3.060146 | 2.064849 |
| C | -2.164063 | -4.821387 | 1.687021 |
| C | -2.309750 | -2.566299 | 3.736641 |
| C | 0.184365 | -2.775556 | 1.892656 |
| O | -3.119876 | -2.694363 | -1.180649 |
| C | -1.806161 | -3.109839 | -1.545291 |
| H | -3.261819 | -4.897042 | 1.580011 |
| H | -1.874895 | -5.473273 | 2.531937 |
| H | -1.701766 | -5.246178 | 0.779697 |
| H | -3.376480 | -2.822539 | 3.852586 |
| H | -2.177197 | -1.487511 | 3.916801 |
| H | -1.746714 | -3.110876 | 4.517483 |
| H | 0.465248 | -1.770797 | 2.246639 |
| H | 0.742655 | -3.521367 | 2.487056 |
| H | 0.508059 | -2.867029 | 0.842444 |
| H | -1.057028 | -2.320304 | -1.380870 |
| H | -1.864213 | -3.329745 | -2.619584 |
| H | -1.532823 | -4.027248 | -1.000201 |
| C | -0.157217 | 3.529684 | -0.513793 |
| C | -1.157535 | 3.813850 | 0.427389 |
| C | -2.491467 | 3.906177 | 0.050565 |
| C | -2.821553 | 3.711024 | -1.284628 |
| C | -1.852884 | 3.462028 | -2.252519 |
| C | -0.523536 | 3.367750 | -1.860010 |
| H | -0.895654 | 3.915923 | 1.483718 |
| H | -3.271997 | 4.093590 | 0.788106 |
| N | -4.232158 | 3.715834 | -1.675582 |
| H | -2.150863 | 3.314737 | -3.291571 |
| H | 0.239040 | 3.143537 | -2.606753 |
| C | 2.247228 | -3.303775 | -1.370675 |
| C | 1.497044 | -4.462300 | -1.215535 |
| C | 1.767510 | -5.299395 | -0.137241 |
| C | 2.791510 | -5.030123 | 0.764440 |
| C | 3.535804 | -3.865634 | 0.597241 |
| H | 2.008987 | -2.610899 | -2.179707 |
| H | 0.699698 | -4.716239 | -1.914466 |
| N | 0.914259 | -6.474563 | 0.081979 |
| H | 2.976637 | -5.714612 | 1.593231 |
| H | 4.324632 | -3.618849 | 1.312838 |
| O | -4.499719 | 3.905156 | -2.839783 |
| O | -5.058455 | 3.508618 | -0.804561 |
| O | 1.236112 | -7.255144 | 0.949337 |
| O | -0.078573 | -6.585262 | -0.611078 |
| C | 3.063572 | 3.999053 | 1.456894 |
| C | 3.803301 | 2.838264 | 1.088138 |
| C | 3.586499 | 4.879480 | 2.443941 |
| C | 4.776928 | 4.608056 | 3.071113 |
| H | 3.012605 | 5.773950 | 2.704918 |
| H | 5.167973 | 5.288664 | 3.832429 |
| C | 5.015801 | 2.568461 | 1.782778 |
| C | 5.488715 | 3.429278 | 2.744175 |
| H | 5.573384 | 1.658820 | 1.553527 |
| H | 6.421635 | 3.197190 | 3.265600 |
| C | 5.333598 | 0.783019 | -0.892208 |
| C | 6.008993 | -0.441666 | -1.164331 |
| C | 6.015021 | 2.001626 | -1.168524 |
| C | 7.302781 | 2.000436 | -1.648085 |
| H | 5.498682 | 2.949853 | -1.005137 |
| H | 7.802722 | 2.949965 | -1.859025 |
| C | 7.346054 | -0.411169 | -1.647184 |
| C | 7.984685 | 0.781789 | -1.879651 |
| H | 7.854504 | -1.360358 | -1.842367 |
| H | 9.011270 | 0.794027 | -2.256171 |
| C | -5.745259 | -1.945294 | -0.717218 |
| H | -6.513576 | -1.152444 | -0.668037 |
| H | -5.381923 | -2.010910 | -1.752993 |
| H | -6.249403 | -2.899083 | -0.469368 |
| C | -5.054447 | -1.438309 | 1.692846 |
| H | -5.452983 | -2.373748 | 2.132186 |
| H | -4.228290 | -1.087796 | 2.327662 |
| H | -5.862865 | -0.688794 | 1.752793 |
| Charge: | 0 |
| Multiplicity: | 1 |