| Title: | Mannich_S_second_TS19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490147 |
| 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_TS19 | |||
| C | -2.431691 | 2.967361 | -0.136885 |
| H | -2.663149 | 4.583369 | -1.517867 |
| C | -3.041742 | 3.611633 | -1.186234 |
| C | -4.002966 | 1.077275 | -0.384537 |
| C | -2.967133 | 1.710833 | 0.276626 |
| C | -3.386987 | -1.264788 | 0.120268 |
| C | -4.379818 | -0.303351 | 0.038758 |
| C | -4.951760 | -3.011627 | 0.655755 |
| C | -3.656356 | -2.630285 | 0.417768 |
| H | -5.181250 | -4.058427 | 0.876354 |
| O | -2.084077 | -0.932647 | -0.109166 |
| O | -2.386102 | 1.083092 | 1.340327 |
| P | -1.255111 | -0.071308 | 1.034822 |
| O | -0.986448 | -0.809430 | 2.291209 |
| O | -0.112824 | 0.532268 | 0.240131 |
| H | 1.510951 | 1.043037 | 0.289493 |
| H | 3.409647 | 3.310995 | -4.748882 |
| C | 3.236499 | 2.838528 | -3.777951 |
| C | 2.760648 | 1.620801 | -1.295355 |
| C | 2.056575 | 2.141416 | -3.550777 |
| C | 4.189067 | 2.939061 | -2.762579 |
| C | 3.937239 | 2.342920 | -1.531381 |
| C | 1.791735 | 1.520026 | -2.321560 |
| H | 1.292427 | 2.048307 | -4.326395 |
| H | 5.112232 | 3.504086 | -2.913680 |
| H | 4.646509 | 2.485657 | -0.713868 |
| N | 2.498120 | 1.084406 | -0.010839 |
| C | 3.430522 | 0.652428 | 0.850746 |
| H | 4.460759 | 0.776756 | 0.506983 |
| C | 3.236471 | 0.839886 | 2.304548 |
| C | 2.968513 | 1.333081 | 5.048076 |
| C | 4.354924 | 1.177125 | 3.079534 |
| C | 1.980347 | 0.753806 | 2.919848 |
| C | 1.852918 | 0.988507 | 4.285113 |
| C | 4.220381 | 1.430536 | 4.441620 |
| H | 5.336027 | 1.268623 | 2.604753 |
| H | 1.090670 | 0.472469 | 2.355289 |
| H | 0.865704 | 0.897426 | 4.745766 |
| H | 5.096672 | 1.715821 | 5.029421 |
| H | 2.862411 | 1.531767 | 6.118201 |
| O | 0.634813 | 0.858438 | -2.218693 |
| H | 0.297521 | 0.722469 | -1.290687 |
| C | -2.486148 | -3.554798 | 0.448595 |
| C | 3.622731 | -1.532333 | 0.853285 |
| C | 3.680759 | -1.513362 | -0.544636 |
| O | 4.825975 | -1.281050 | -1.132913 |
| Si | 5.264768 | -1.659285 | -2.776972 |
| C | 4.980154 | -3.498837 | -2.967640 |
| C | 7.076661 | -1.208374 | -2.784329 |
| C | 4.294917 | -0.636933 | -3.991277 |
| O | 2.692867 | -1.561122 | -1.408871 |
| C | 1.383152 | -2.087906 | -1.198014 |
| H | 5.538949 | -4.070535 | -2.205883 |
| H | 5.319708 | -3.840856 | -3.962093 |
| H | 3.911319 | -3.757891 | -2.873055 |
| H | 7.635561 | -1.771782 | -2.017148 |
| H | 7.209706 | -0.130365 | -2.584821 |
| H | 7.529926 | -1.427630 | -3.767664 |
| H | 3.221989 | -0.887488 | -3.977684 |
| H | 4.392141 | 0.438220 | -3.763486 |
| H | 4.681456 | -0.804767 | -5.013600 |
| H | 0.941878 | -2.151468 | -2.200562 |
| H | 0.782989 | -1.403595 | -0.588051 |
| H | 1.443980 | -3.088896 | -0.749317 |
| C | -1.159013 | 3.448992 | 0.462622 |
| C | -0.088319 | 3.764431 | -0.385859 |
| C | 1.176768 | 4.030967 | 0.126475 |
| C | 1.360378 | 3.981166 | 1.503679 |
| C | 0.302740 | 3.744236 | 2.377106 |
| C | -0.954674 | 3.479356 | 1.850352 |
| H | -0.228231 | 3.728508 | -1.469489 |
| H | 2.023034 | 4.228103 | -0.532340 |
| N | 2.713150 | 4.132396 | 2.053172 |
| H | 0.484248 | 3.733802 | 3.452316 |
| H | -1.780165 | 3.247729 | 2.525093 |
| C | -1.706251 | -3.653730 | 1.606422 |
| C | -0.522368 | -4.383451 | 1.600920 |
| C | -0.125551 | -5.004388 | 0.421386 |
| C | -0.899210 | -4.955747 | -0.735963 |
| C | -2.085413 | -4.230714 | -0.711302 |
| H | -1.990960 | -3.096420 | 2.499787 |
| H | 0.109599 | -4.441079 | 2.487657 |
| N | 1.179174 | -5.679015 | 0.375495 |
| H | -0.555890 | -5.459495 | -1.640285 |
| H | -2.693318 | -4.153075 | -1.616620 |
| O | 2.823801 | 4.304413 | 3.246430 |
| O | 3.646913 | 4.061274 | 1.278078 |
| O | 1.591080 | -6.034932 | -0.709750 |
| O | 1.782435 | -5.819508 | 1.418374 |
| C | -4.127205 | 3.026153 | -1.889484 |
| C | -4.587177 | 1.726346 | -1.524335 |
| C | -4.718707 | 3.692069 | -2.998112 |
| C | -5.701648 | 3.088419 | -3.742400 |
| H | -4.363972 | 4.694617 | -3.256270 |
| H | -6.146514 | 3.608232 | -4.595451 |
| C | -5.579922 | 1.114799 | -2.340409 |
| C | -6.123000 | 1.777795 | -3.415051 |
| H | -5.909117 | 0.099557 | -2.112810 |
| H | -6.883708 | 1.284113 | -4.026404 |
| C | -5.719689 | -0.687260 | 0.379298 |
| C | -6.004491 | -2.055373 | 0.665200 |
| C | -6.780571 | 0.255868 | 0.479852 |
| C | -8.055138 | -0.142180 | 0.804533 |
| H | -6.569942 | 1.313078 | 0.304397 |
| H | -8.852284 | 0.602621 | 0.881345 |
| C | -7.336030 | -2.437735 | 0.985129 |
| C | -8.342944 | -1.506242 | 1.048897 |
| H | -7.542456 | -3.492255 | 1.192481 |
| H | -9.361996 | -1.812046 | 1.301592 |
| C | 2.433589 | -2.071602 | 1.623686 |
| H | 1.461709 | -1.640360 | 1.351035 |
| H | 2.368525 | -3.171631 | 1.531297 |
| H | 2.574289 | -1.853575 | 2.693798 |
| C | 4.946517 | -1.755221 | 1.556038 |
| H | 5.198528 | -2.832551 | 1.570858 |
| H | 5.778606 | -1.222698 | 1.070644 |
| H | 4.877312 | -1.420595 | 2.604095 |
| Charge: | 0 |
| Multiplicity: | 1 |