| Title: | Mannich_S_second_TS79 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490173 |
| 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_TS79 | |||
| C | -2.884750 | -3.353978 | 0.027163 |
| H | -3.507466 | -5.219400 | 0.867142 |
| C | -3.803982 | -4.201957 | 0.593498 |
| C | -4.563644 | -1.555622 | -0.049059 |
| C | -3.294648 | -2.033801 | -0.325414 |
| C | -3.988029 | 0.830410 | 0.169121 |
| C | -4.852893 | -0.123359 | -0.341722 |
| C | -5.256465 | 2.634141 | -0.790143 |
| C | -4.165602 | 2.227384 | -0.058415 |
| H | -5.427062 | 3.701683 | -0.960921 |
| O | -2.905064 | 0.431924 | 0.889984 |
| O | -2.378577 | -1.212367 | -0.904947 |
| P | -1.575858 | -0.112125 | 0.053643 |
| O | -1.013858 | 0.929821 | -0.843797 |
| O | -0.763082 | -0.857987 | 1.078219 |
| H | 4.025748 | -1.587508 | 1.171868 |
| H | 1.215738 | 3.087499 | 3.165200 |
| C | 1.880456 | 2.312323 | 2.774895 |
| C | 3.573883 | 0.364692 | 1.716351 |
| C | 1.359484 | 1.086901 | 2.375631 |
| C | 3.250315 | 2.565393 | 2.674005 |
| C | 4.091597 | 1.584922 | 2.159387 |
| C | 2.197429 | 0.094345 | 1.842495 |
| H | 0.290811 | 0.874232 | 2.445241 |
| H | 3.661520 | 3.521173 | 3.007956 |
| H | 5.166400 | 1.776533 | 2.109111 |
| N | 4.396322 | -0.635564 | 1.134252 |
| C | 5.530416 | -0.379807 | 0.478323 |
| H | 5.853943 | 0.660060 | 0.537438 |
| C | 6.612882 | -1.364237 | 0.339296 |
| C | 8.767820 | -3.134800 | 0.060065 |
| C | 7.927836 | -0.881252 | 0.244322 |
| C | 6.391100 | -2.747780 | 0.304152 |
| C | 7.464411 | -3.622376 | 0.162902 |
| C | 8.998608 | -1.759926 | 0.105763 |
| H | 8.115612 | 0.195150 | 0.296984 |
| H | 5.381029 | -3.157749 | 0.367172 |
| H | 7.275910 | -4.698675 | 0.129402 |
| H | 10.017590 | -1.369115 | 0.039436 |
| H | 9.606396 | -3.827990 | -0.050993 |
| O | 1.756314 | -1.094525 | 1.429955 |
| H | 0.746928 | -1.074588 | 1.312512 |
| C | -3.138516 | 3.185959 | 0.421353 |
| C | 5.245491 | -0.012880 | -1.784967 |
| C | 3.934761 | 0.385551 | -1.539048 |
| O | 3.632324 | 1.592210 | -1.162170 |
| Si | 2.956794 | 3.107214 | -1.643067 |
| C | 1.369974 | 3.363991 | -0.720497 |
| C | 2.762177 | 3.006863 | -3.502299 |
| C | 4.245602 | 4.355702 | -1.121887 |
| O | 2.988543 | -0.524144 | -1.543480 |
| C | 1.620082 | -0.133403 | -1.411597 |
| H | 0.552846 | 2.668820 | -0.986491 |
| H | 1.031090 | 4.400306 | -0.900691 |
| H | 1.554225 | 3.259832 | 0.363458 |
| H | 2.022715 | 2.239060 | -3.790019 |
| H | 3.721711 | 2.768957 | -3.995260 |
| H | 2.407632 | 3.973619 | -3.903122 |
| H | 5.190866 | 4.241682 | -1.680280 |
| H | 3.874228 | 5.384135 | -1.280478 |
| H | 4.458847 | 4.243820 | -0.043704 |
| H | 1.474072 | 0.540930 | -0.561091 |
| H | 1.058554 | -1.059038 | -1.246782 |
| H | 1.275797 | 0.353823 | -2.337151 |
| C | -1.441544 | -3.684567 | -0.086710 |
| C | -0.720741 | -3.946953 | 1.084860 |
| C | 0.664755 | -4.023844 | 1.065839 |
| C | 1.317652 | -3.867074 | -0.151948 |
| C | 0.626555 | -3.689326 | -1.348868 |
| C | -0.757296 | -3.588286 | -1.306045 |
| H | -1.251117 | -3.996999 | 2.038520 |
| H | 1.242203 | -4.144297 | 1.982131 |
| N | 2.773444 | -3.817602 | -0.170105 |
| H | 1.178475 | -3.585567 | -2.283812 |
| H | -1.313722 | -3.383721 | -2.222903 |
| C | -2.627778 | 4.149383 | -0.458539 |
| C | -1.602759 | 5.002476 | -0.070044 |
| C | -1.079104 | 4.877583 | 1.212256 |
| C | -1.592899 | 3.961198 | 2.125549 |
| C | -2.623586 | 3.121611 | 1.725246 |
| H | -3.007404 | 4.196972 | -1.482205 |
| H | -1.183887 | 5.737448 | -0.757765 |
| N | 0.070010 | 5.704231 | 1.596309 |
| H | -1.179313 | 3.906346 | 3.132970 |
| H | -3.018516 | 2.385975 | 2.427142 |
| O | 3.339195 | -3.853544 | -1.241002 |
| O | 3.352126 | -3.729798 | 0.900594 |
| O | 0.526668 | 5.559159 | 2.711803 |
| O | 0.512074 | 6.478230 | 0.772476 |
| C | -5.126307 | -3.771244 | 0.880448 |
| C | -5.502608 | -2.424058 | 0.601632 |
| C | -6.060528 | -4.645322 | 1.501342 |
| C | -7.307780 | -4.202498 | 1.866142 |
| H | -5.760187 | -5.679628 | 1.695863 |
| H | -8.016663 | -4.882331 | 2.346997 |
| C | -6.789470 | -1.988390 | 1.027165 |
| C | -7.666550 | -2.852633 | 1.637644 |
| H | -7.079177 | -0.947555 | 0.871682 |
| H | -8.648469 | -2.491069 | 1.955975 |
| C | -5.943031 | 0.304862 | -1.168035 |
| C | -6.160070 | 1.700418 | -1.360935 |
| C | -6.801713 | -0.607834 | -1.842823 |
| C | -7.842450 | -0.159628 | -2.620426 |
| H | -6.621430 | -1.680323 | -1.744542 |
| H | -8.486226 | -0.881107 | -3.131566 |
| C | -7.254684 | 2.133599 | -2.159125 |
| C | -8.083881 | 1.227094 | -2.771976 |
| H | -7.417081 | 3.208427 | -2.286417 |
| H | -8.919440 | 1.571468 | -3.387759 |
| C | 5.476602 | -1.343663 | -2.454535 |
| H | 6.524728 | -1.662452 | -2.327661 |
| H | 4.825349 | -2.134787 | -2.052494 |
| H | 5.284035 | -1.269711 | -3.542690 |
| C | 6.272017 | 1.060878 | -2.041407 |
| H | 6.233052 | 1.407181 | -3.092789 |
| H | 6.130426 | 1.943967 | -1.396528 |
| H | 7.289570 | 0.666531 | -1.877223 |
| Charge: | 0 |
| Multiplicity: | 1 |