| Title: | Mannich_R_second_TS130 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490507 |
| 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_TS130 | |||
| C | 2.434201 | -2.761753 | -1.038227 |
| H | 3.643948 | -4.380337 | -1.737064 |
| C | 3.617626 | -3.323950 | -1.452152 |
| C | 3.582989 | -0.630448 | -0.619156 |
| C | 2.431644 | -1.391471 | -0.658978 |
| C | 2.582880 | 1.629886 | -0.699976 |
| C | 3.484166 | 0.763144 | -0.108331 |
| C | 3.182629 | 3.401472 | 0.806214 |
| C | 2.394268 | 2.966576 | -0.236086 |
| H | 3.086763 | 4.431056 | 1.162490 |
| O | 1.833833 | 1.183392 | -1.750524 |
| O | 1.238774 | -0.814982 | -0.342360 |
| P | 0.545563 | 0.185894 | -1.479459 |
| O | -0.491047 | 0.938531 | -0.653067 |
| O | 0.180686 | -0.520723 | -2.722475 |
| H | -1.143677 | -0.158588 | 0.567100 |
| H | 2.624836 | 0.250467 | 4.956996 |
| C | 1.806588 | 0.062593 | 4.256700 |
| C | -0.262355 | -0.400544 | 2.428988 |
| C | 1.397316 | 1.072056 | 3.391005 |
| C | 1.184893 | -1.185238 | 4.214834 |
| C | 0.164641 | -1.411754 | 3.294416 |
| C | 0.363595 | 0.865576 | 2.473428 |
| H | 1.876473 | 2.053859 | 3.399983 |
| H | 1.506277 | -1.991101 | 4.879639 |
| H | -0.297747 | -2.401384 | 3.230972 |
| N | -1.272140 | -0.645459 | 1.468644 |
| C | -2.345849 | -1.423431 | 1.633192 |
| H | -2.392309 | -1.958596 | 2.586543 |
| C | -2.910933 | -2.149122 | 0.473217 |
| C | -3.946717 | -3.622014 | -1.678013 |
| C | -3.797104 | -3.211912 | 0.696705 |
| C | -2.547958 | -1.834999 | -0.844886 |
| C | -3.055675 | -2.573367 | -1.909389 |
| C | -4.320955 | -3.936060 | -0.370563 |
| H | -4.058667 | -3.498286 | 1.718816 |
| H | -1.858108 | -1.021898 | -1.072092 |
| H | -2.726019 | -2.327381 | -2.922134 |
| H | -4.986742 | -4.780931 | -0.177323 |
| H | -4.330267 | -4.215894 | -2.511949 |
| O | -0.032116 | 1.900566 | 1.708358 |
| H | -0.216616 | 1.622644 | 0.764216 |
| C | 1.311769 | 3.829777 | -0.771824 |
| C | -3.940014 | -0.156866 | 2.419520 |
| C | -4.380416 | 0.162639 | 1.131608 |
| O | -3.732488 | 0.965973 | 0.348611 |
| Si | -3.861407 | 2.598072 | -0.255152 |
| C | -3.023321 | 2.524276 | -1.907499 |
| C | -3.058737 | 3.700405 | 1.007937 |
| C | -5.694912 | 2.971658 | -0.373547 |
| O | -5.412880 | -0.498333 | 0.646707 |
| C | -5.718212 | -0.526921 | -0.741379 |
| H | -3.078719 | 3.496689 | -2.428092 |
| H | -3.504850 | 1.771042 | -2.556339 |
| H | -1.966047 | 2.233192 | -1.777199 |
| H | -2.007982 | 3.414987 | 1.187880 |
| H | -3.601676 | 3.665735 | 1.968614 |
| H | -3.084704 | 4.741169 | 0.637674 |
| H | -6.184825 | 2.418595 | -1.192761 |
| H | -5.829862 | 4.050014 | -0.576507 |
| H | -6.224856 | 2.744617 | 0.569233 |
| H | -4.876278 | -0.161178 | -1.345182 |
| H | -6.615752 | 0.086402 | -0.916770 |
| H | -5.923768 | -1.576530 | -0.997127 |
| C | 1.194153 | -3.567911 | -0.909794 |
| C | 0.661168 | -4.262288 | -2.001212 |
| C | -0.445492 | -5.090943 | -1.842354 |
| C | -1.007293 | -5.222114 | -0.577054 |
| C | -0.514543 | -4.523505 | 0.521735 |
| C | 0.578194 | -3.686751 | 0.344816 |
| H | 1.114527 | -4.140379 | -2.987911 |
| H | -0.874088 | -5.638297 | -2.682445 |
| N | -2.150075 | -6.122907 | -0.392048 |
| H | -0.986391 | -4.651981 | 1.496539 |
| H | 0.981740 | -3.128840 | 1.193862 |
| C | 0.575874 | 4.617334 | 0.127223 |
| C | -0.491819 | 5.392547 | -0.301943 |
| C | -0.846840 | 5.353897 | -1.645126 |
| C | -0.118549 | 4.613572 | -2.572283 |
| C | 0.963667 | 3.861798 | -2.132345 |
| H | 0.805307 | 4.576840 | 1.193514 |
| H | -1.071113 | 5.992727 | 0.399075 |
| N | -2.054974 | 6.061890 | -2.079809 |
| H | -0.415912 | 4.616718 | -3.621462 |
| H | 1.527831 | 3.268750 | -2.852017 |
| O | -2.633487 | -6.635335 | -1.378993 |
| O | -2.553427 | -6.298811 | 0.739064 |
| O | -2.739030 | 6.591502 | -1.225609 |
| O | -2.320857 | 6.057941 | -3.262711 |
| C | 4.818334 | -2.566982 | -1.507729 |
| C | 4.809068 | -1.205278 | -1.087294 |
| C | 6.031042 | -3.144125 | -1.974045 |
| C | 7.184674 | -2.402277 | -2.042323 |
| H | 6.026680 | -4.193092 | -2.285930 |
| H | 8.110762 | -2.855347 | -2.406953 |
| C | 6.016117 | -0.459047 | -1.187125 |
| H | 6.016603 | 0.594422 | -0.898649 |
| C | 7.171084 | -1.041942 | -1.651184 |
| H | 8.086320 | -0.447769 | -1.724644 |
| C | 4.218378 | 1.193757 | 1.043256 |
| C | 4.088664 | 2.543277 | 1.475347 |
| C | 5.035387 | 0.316181 | 1.809327 |
| C | 5.708428 | 0.766644 | 2.919458 |
| H | 5.113292 | -0.732817 | 1.517383 |
| H | 6.323233 | 0.071830 | 3.498580 |
| C | 4.815079 | 2.986984 | 2.615003 |
| C | 5.609163 | 2.120197 | 3.324049 |
| H | 4.715154 | 4.031084 | 2.927641 |
| H | 6.156764 | 2.467876 | 4.204529 |
| C | -4.800654 | -1.058400 | 3.270447 |
| H | -4.189805 | -1.550092 | 4.048519 |
| H | -5.579781 | -0.474420 | 3.795905 |
| H | -5.312354 | -1.831767 | 2.679328 |
| C | -3.111894 | 0.857996 | 3.165467 |
| H | -3.763870 | 1.615239 | 3.641419 |
| H | -2.536324 | 0.370382 | 3.970274 |
| H | -2.400495 | 1.383158 | 2.511709 |
| Charge: | 0 |
| Multiplicity: | 1 |