| Title: | Mannich_S_second_TS170 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490224 |
| 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_TS170 | |||
| C | -2.940287 | -2.309104 | 1.349172 |
| H | -4.409625 | -3.728925 | 1.977044 |
| C | -4.220399 | -2.696706 | 1.666486 |
| C | -3.770990 | -0.057745 | 0.771769 |
| C | -2.731186 | -0.956781 | 0.939202 |
| C | -2.464542 | 2.048946 | 0.624617 |
| C | -3.481353 | 1.255688 | 0.124762 |
| C | -2.742759 | 3.686991 | -1.111468 |
| C | -2.039916 | 3.254069 | -0.012758 |
| H | -2.450346 | 4.618327 | -1.606574 |
| O | -1.813531 | 1.656105 | 1.753680 |
| O | -1.460425 | -0.564446 | 0.644113 |
| P | -0.679230 | 0.465701 | 1.696855 |
| O | 0.514996 | 0.919655 | 0.868707 |
| O | -0.510637 | -0.100195 | 3.051121 |
| H | 1.846486 | -0.267338 | 0.915631 |
| H | 6.287402 | 1.088896 | 4.507276 |
| C | 5.560285 | 0.721189 | 3.778004 |
| C | 3.703861 | -0.183769 | 1.891295 |
| C | 4.519464 | 1.545616 | 3.372932 |
| C | 5.666873 | -0.576122 | 3.269676 |
| C | 4.733585 | -1.020373 | 2.341609 |
| C | 3.569467 | 1.110288 | 2.438514 |
| H | 4.412438 | 2.564197 | 3.754121 |
| H | 6.463029 | -1.244867 | 3.606164 |
| H | 4.787778 | -2.045384 | 1.963078 |
| N | 2.806448 | -0.644541 | 0.893114 |
| C | 3.195924 | -1.317366 | -0.201626 |
| H | 4.210554 | -1.718640 | -0.145382 |
| C | 2.244135 | -2.194052 | -0.919639 |
| C | 0.529844 | -3.878209 | -2.354595 |
| C | 2.728258 | -3.377336 | -1.493504 |
| C | 0.888441 | -1.874869 | -1.052049 |
| C | 0.039338 | -2.709799 | -1.770513 |
| C | 1.874420 | -4.218658 | -2.203915 |
| H | 3.779917 | -3.650930 | -1.370939 |
| H | 0.483103 | -0.972272 | -0.593238 |
| H | -1.020690 | -2.453307 | -1.850284 |
| H | 2.257039 | -5.152411 | -2.623889 |
| H | -0.143424 | -4.542495 | -2.903774 |
| O | 2.623702 | 1.988041 | 2.080949 |
| H | 1.833448 | 1.605386 | 1.615772 |
| C | -0.756877 | 3.879145 | 0.399306 |
| C | 3.854521 | 0.174166 | -1.593555 |
| C | 3.277709 | -0.352974 | -2.757782 |
| O | 2.086932 | -0.101072 | -3.182723 |
| Si | 0.800197 | 0.976809 | -3.619183 |
| C | -0.503889 | 1.003851 | -2.300582 |
| C | 0.162014 | 0.200340 | -5.194858 |
| C | 1.563340 | 2.653851 | -3.938995 |
| O | 3.943087 | -1.274068 | -3.427971 |
| C | 3.321230 | -1.918127 | -4.531111 |
| H | -0.114398 | 1.254724 | -1.298153 |
| H | -1.027533 | 0.036805 | -2.223902 |
| H | -1.262130 | 1.762997 | -2.571218 |
| H | 0.917586 | 0.209277 | -5.999888 |
| H | -0.727955 | 0.744869 | -5.558707 |
| H | -0.137882 | -0.846874 | -5.011886 |
| H | 1.879168 | 3.147004 | -3.005714 |
| H | 2.439870 | 2.583632 | -4.607068 |
| H | 0.819090 | 3.305836 | -4.432225 |
| H | 2.366737 | -2.377516 | -4.230891 |
| H | 4.028286 | -2.693406 | -4.854209 |
| H | 3.152420 | -1.200009 | -5.350320 |
| C | -1.806793 | -3.275068 | 1.307520 |
| C | -0.600918 | -3.024982 | 1.979493 |
| C | 0.497021 | -3.855857 | 1.791550 |
| C | 0.374275 | -4.958523 | 0.952723 |
| C | -0.831693 | -5.280205 | 0.339435 |
| C | -1.917718 | -4.430045 | 0.519557 |
| H | -0.508822 | -2.151390 | 2.630981 |
| H | 1.451429 | -3.641701 | 2.273889 |
| N | 1.561742 | -5.772174 | 0.663236 |
| H | -0.895039 | -6.160128 | -0.301307 |
| H | -2.856684 | -4.639578 | -0.000914 |
| C | 0.218395 | 4.097665 | -0.584007 |
| C | 1.514440 | 4.459757 | -0.239213 |
| C | 1.822816 | 4.620851 | 1.104923 |
| C | 0.859236 | 4.496214 | 2.099029 |
| C | -0.430472 | 4.125303 | 1.740511 |
| H | -0.026627 | 3.911302 | -1.632915 |
| H | 2.297527 | 4.576595 | -0.989477 |
| N | 3.220532 | 4.855549 | 1.488463 |
| H | 1.142342 | 4.636645 | 3.142165 |
| H | -1.179683 | 3.975081 | 2.518902 |
| O | 1.427157 | -6.726464 | -0.074200 |
| O | 2.615148 | -5.432309 | 1.159147 |
| O | 3.452763 | 5.111497 | 2.648771 |
| O | 4.061554 | 4.773294 | 0.617545 |
| C | -5.304407 | -1.778832 | 1.643427 |
| C | -5.083998 | -0.442753 | 1.199846 |
| C | -6.606734 | -2.168126 | 2.060703 |
| C | -7.645669 | -1.270074 | 2.060462 |
| H | -6.764246 | -3.198419 | 2.394212 |
| H | -8.641607 | -1.579059 | 2.389718 |
| C | -6.176150 | 0.467973 | 1.229166 |
| C | -7.421609 | 0.065438 | 1.648297 |
| H | -6.012837 | 1.504271 | 0.924546 |
| H | -8.244733 | 0.785155 | 1.671136 |
| C | -4.143944 | 1.667434 | -1.081426 |
| C | -3.801156 | 2.922005 | -1.666647 |
| C | -5.105615 | 0.859417 | -1.751766 |
| C | -5.724434 | 1.294695 | -2.899394 |
| H | -5.349972 | -0.125339 | -1.350315 |
| H | -6.458494 | 0.652517 | -3.394300 |
| C | -4.471886 | 3.353230 | -2.844542 |
| C | -5.418509 | 2.562926 | -3.447942 |
| H | -4.209115 | 4.327131 | -3.269332 |
| H | -5.925993 | 2.903030 | -4.354971 |
| C | 5.356548 | 0.048739 | -1.434062 |
| H | 5.730540 | -0.934897 | -1.759183 |
| H | 5.880663 | 0.821381 | -2.027487 |
| H | 5.637655 | 0.201321 | -0.378308 |
| C | 3.254272 | 1.451023 | -1.060385 |
| H | 3.511929 | 2.303513 | -1.714730 |
| H | 2.159203 | 1.404306 | -0.948365 |
| H | 3.664613 | 1.695452 | -0.071580 |
| Charge: | 0 |
| Multiplicity: | 1 |