| Title: | Mannich_S_second_TS106 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490185 |
| 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_TS106 | |||
| C | -2.625716 | 3.262259 | -0.247354 |
| H | -3.280965 | 5.057875 | -1.206962 |
| C | -3.570152 | 4.069276 | -0.836897 |
| C | -4.328818 | 1.521283 | 0.099780 |
| C | -3.035331 | 1.989461 | 0.250359 |
| C | -3.845636 | -0.896067 | 0.116233 |
| C | -4.639966 | 0.143455 | 0.569718 |
| C | -5.139020 | -2.526217 | 1.326188 |
| C | -4.080721 | -2.252284 | 0.491614 |
| H | -5.350988 | -3.561981 | 1.609152 |
| O | -2.789842 | -0.624840 | -0.700373 |
| O | -2.108511 | 1.201211 | 0.860517 |
| P | -1.400713 | -0.025084 | -0.013447 |
| O | -0.798672 | -0.977975 | 0.954509 |
| O | -0.628903 | 0.576500 | -1.162213 |
| H | 3.777884 | 1.617730 | 0.080281 |
| H | 2.363423 | 0.047990 | -5.244651 |
| C | 2.802681 | 0.234884 | -4.260768 |
| C | 3.913681 | 0.710071 | -1.751309 |
| C | 1.983518 | 0.652890 | -3.213041 |
| C | 4.170469 | 0.050650 | -4.060266 |
| C | 4.726734 | 0.300108 | -2.804758 |
| C | 2.527364 | 0.876543 | -1.946033 |
| H | 0.904868 | 0.772328 | -3.342969 |
| H | 4.813557 | -0.271565 | -4.883056 |
| H | 5.803813 | 0.181883 | -2.659507 |
| N | 4.390243 | 1.001240 | -0.453845 |
| C | 5.509773 | 0.552962 | 0.123956 |
| H | 6.250918 | 0.135544 | -0.560159 |
| C | 6.046441 | 1.247669 | 1.305530 |
| C | 7.159496 | 2.512888 | 3.542564 |
| C | 7.436169 | 1.299792 | 1.476803 |
| C | 5.218496 | 1.840684 | 2.268138 |
| C | 5.774233 | 2.465397 | 3.379560 |
| C | 7.991239 | 1.932195 | 2.585831 |
| H | 8.090706 | 0.842625 | 0.728211 |
| H | 4.132815 | 1.819272 | 2.160397 |
| H | 5.118538 | 2.925117 | 4.123628 |
| H | 9.077519 | 1.972329 | 2.702612 |
| H | 7.591414 | 3.008729 | 4.416304 |
| O | 1.808433 | 1.244374 | -0.883428 |
| H | 0.811602 | 1.051934 | -1.004847 |
| C | -3.157080 | -3.318354 | 0.033252 |
| C | 5.354943 | -1.518190 | 0.956681 |
| C | 3.961875 | -1.382142 | 1.016848 |
| O | 3.184019 | -1.638720 | 0.015415 |
| Si | 2.233532 | -3.030454 | -0.480941 |
| C | 1.245540 | -2.399772 | -1.911031 |
| C | 1.274975 | -3.568518 | 1.025511 |
| C | 3.405421 | -4.391816 | -1.005565 |
| O | 3.436525 | -0.808539 | 2.075539 |
| C | 2.077260 | -0.341191 | 2.048116 |
| H | 0.613948 | -3.218708 | -2.296643 |
| H | 1.915654 | -2.073324 | -2.724832 |
| H | 0.600554 | -1.551218 | -1.626858 |
| H | 1.894856 | -3.497690 | 1.938397 |
| H | 0.984892 | -4.628075 | 0.920306 |
| H | 0.368232 | -2.948120 | 1.150124 |
| H | 4.056430 | -4.092977 | -1.844480 |
| H | 4.037429 | -4.749045 | -0.174231 |
| H | 2.790230 | -5.246117 | -1.347460 |
| H | 1.367912 | -1.168130 | 2.180247 |
| H | 1.864521 | 0.168136 | 1.097736 |
| H | 2.000474 | 0.353971 | 2.894975 |
| C | -1.191030 | 3.638178 | -0.224625 |
| C | -0.582435 | 4.070073 | -1.410899 |
| C | 0.779664 | 4.338384 | -1.460659 |
| C | 1.531054 | 4.153455 | -0.307512 |
| C | 0.954965 | 3.757440 | 0.895344 |
| C | -0.409619 | 3.511403 | 0.933895 |
| H | -1.178825 | 4.142382 | -2.323716 |
| H | 1.270610 | 4.637174 | -2.387653 |
| N | 2.982207 | 4.292379 | -0.387177 |
| H | 1.580104 | 3.625204 | 1.779070 |
| H | -0.873369 | 3.183980 | 1.865539 |
| C | -2.646940 | -4.238971 | 0.958739 |
| C | -1.713851 | -5.194218 | 0.577284 |
| C | -1.283025 | -5.213153 | -0.745242 |
| C | -1.812506 | -4.350957 | -1.701966 |
| C | -2.750271 | -3.407761 | -1.306715 |
| H | -2.945932 | -4.169134 | 2.007494 |
| H | -1.282781 | -5.888525 | 1.299069 |
| N | -0.182836 | -6.104735 | -1.120705 |
| H | -1.473505 | -4.412041 | -2.736531 |
| H | -3.151053 | -2.709353 | -2.042474 |
| O | 3.645749 | 3.769466 | 0.494623 |
| O | 3.452774 | 4.898273 | -1.320567 |
| O | 0.285684 | -5.986161 | -2.236123 |
| O | 0.228810 | -6.884714 | -0.287207 |
| C | -4.910331 | 3.640505 | -1.015422 |
| C | -5.290592 | 2.336547 | -0.584259 |
| C | -5.864224 | 4.469621 | -1.667749 |
| C | -7.136365 | 4.018701 | -1.918257 |
| H | -5.559493 | 5.473483 | -1.979499 |
| H | -7.860972 | 4.662239 | -2.424900 |
| C | -6.606125 | 1.887550 | -0.891701 |
| C | -7.502419 | 2.705534 | -1.536942 |
| H | -6.902918 | 0.873656 | -0.617343 |
| H | -8.506238 | 2.335154 | -1.763618 |
| C | -5.691801 | -0.140892 | 1.501216 |
| C | -5.957369 | -1.495267 | 1.854899 |
| C | -6.464776 | 0.879536 | 2.123497 |
| C | -7.470396 | 0.567582 | 3.006605 |
| H | -6.245865 | 1.925539 | 1.899401 |
| H | -8.047638 | 1.369824 | 3.475007 |
| C | -7.014705 | -1.788000 | 2.760064 |
| C | -7.761133 | -0.781822 | 3.321356 |
| H | -7.215154 | -2.834210 | 3.011143 |
| H | -8.568438 | -1.017339 | 4.020423 |
| C | 6.125755 | -1.554347 | 2.253428 |
| H | 5.711552 | -0.873441 | 3.010660 |
| H | 6.113085 | -2.580165 | 2.670462 |
| H | 7.182035 | -1.283364 | 2.089494 |
| C | 5.961806 | -2.305298 | -0.178261 |
| H | 6.022074 | -3.384595 | 0.055324 |
| H | 5.395539 | -2.188207 | -1.115468 |
| H | 6.999220 | -1.966507 | -0.358228 |
| Charge: | 0 |
| Multiplicity: | 1 |