| Title: | Mannich_S_second_TS150 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490210 |
| 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_TS150 | |||
| C | 1.021103 | 2.815396 | 0.386173 |
| H | 2.058138 | 4.050701 | -1.026497 |
| C | 1.094376 | 3.638183 | -0.717930 |
| C | -1.430055 | 2.709655 | 0.096193 |
| C | -0.277475 | 2.356047 | 0.773574 |
| C | -2.985151 | 0.900337 | 0.789467 |
| C | -2.755044 | 2.250363 | 0.602047 |
| C | -5.307943 | 1.266009 | 1.289666 |
| C | -4.274937 | 0.378654 | 1.103552 |
| H | -6.307675 | 0.888054 | 1.525057 |
| O | -1.980515 | 0.010030 | 0.582853 |
| O | -0.391906 | 1.521013 | 1.849472 |
| P | -0.634758 | -0.082599 | 1.545894 |
| O | -0.863120 | -0.795239 | 2.819148 |
| O | 0.410964 | -0.549396 | 0.543752 |
| H | 1.793265 | -0.201326 | -0.383599 |
| H | 0.970270 | 2.595006 | -5.438708 |
| C | 1.285499 | 2.014139 | -4.567811 |
| C | 2.060380 | 0.533639 | -2.322719 |
| C | 0.327652 | 1.417768 | -3.759475 |
| C | 2.640615 | 1.893522 | -4.253223 |
| C | 3.014241 | 1.166075 | -3.128771 |
| C | 0.688480 | 0.675091 | -2.627260 |
| H | -0.739638 | 1.527450 | -3.967843 |
| H | 3.403355 | 2.375566 | -4.869778 |
| H | 4.072338 | 1.092635 | -2.861074 |
| N | 2.452618 | -0.201457 | -1.180050 |
| C | 3.549292 | -0.953139 | -1.076040 |
| H | 4.270695 | -0.844385 | -1.889601 |
| C | 4.126362 | -1.262432 | 0.244402 |
| C | 5.335666 | -1.759497 | 2.722853 |
| C | 5.517398 | -1.408287 | 0.343202 |
| C | 3.346097 | -1.360473 | 1.405800 |
| C | 3.950644 | -1.613202 | 2.632702 |
| C | 6.120170 | -1.646269 | 1.575318 |
| H | 6.139890 | -1.310402 | -0.551273 |
| H | 2.263674 | -1.216970 | 1.363199 |
| H | 3.330978 | -1.677064 | 3.531154 |
| H | 7.207614 | -1.728534 | 1.642859 |
| H | 5.807556 | -1.933595 | 3.693213 |
| O | -0.301999 | 0.117384 | -1.925576 |
| H | -0.038795 | -0.225293 | -1.031077 |
| C | -4.493672 | -1.092214 | 1.141522 |
| C | 3.201071 | -2.971238 | -1.971437 |
| C | 2.042171 | -3.150809 | -1.221615 |
| O | 0.904805 | -2.625301 | -1.574223 |
| Si | -0.531337 | -3.245571 | -2.335792 |
| C | -0.207243 | -5.083768 | -2.522330 |
| C | -0.684974 | -2.427828 | -4.003782 |
| C | -1.952393 | -2.859769 | -1.201405 |
| O | 2.120967 | -3.760027 | -0.055787 |
| C | 1.013466 | -3.758079 | 0.844187 |
| H | -1.067030 | -5.572247 | -3.015608 |
| H | -0.054014 | -5.588153 | -1.552354 |
| H | 0.684363 | -5.269000 | -3.148369 |
| H | -1.595246 | -2.796529 | -4.511602 |
| H | 0.178093 | -2.648906 | -4.654525 |
| H | -0.773989 | -1.335298 | -3.889917 |
| H | -2.027185 | -1.776418 | -1.009116 |
| H | -2.903136 | -3.191654 | -1.657803 |
| H | -1.856171 | -3.365894 | -0.226152 |
| H | 1.432714 | -4.023680 | 1.823468 |
| H | 0.281140 | -4.524468 | 0.540582 |
| H | 0.542660 | -2.764606 | 0.887062 |
| C | 2.263051 | 2.430342 | 1.112857 |
| C | 3.469838 | 2.314624 | 0.400616 |
| C | 4.661438 | 1.989390 | 1.034440 |
| C | 4.647816 | 1.761097 | 2.404827 |
| C | 3.476308 | 1.865600 | 3.146141 |
| C | 2.292383 | 2.204254 | 2.500164 |
| H | 3.475423 | 2.459701 | -0.681832 |
| H | 5.595721 | 1.893789 | 0.480648 |
| N | 5.897114 | 1.385049 | 3.077360 |
| H | 3.499039 | 1.682027 | 4.220848 |
| H | 1.377153 | 2.290749 | 3.084833 |
| C | -3.725226 | -1.926980 | 1.966925 |
| C | -3.917216 | -3.303356 | 1.949086 |
| C | -4.883169 | -3.841382 | 1.103856 |
| C | -5.676124 | -3.038967 | 0.290985 |
| C | -5.473370 | -1.662773 | 0.316567 |
| H | -2.947924 | -1.506112 | 2.610862 |
| H | -3.318719 | -3.963480 | 2.578023 |
| N | -5.057753 | -5.301536 | 1.052522 |
| H | -6.425214 | -3.496245 | -0.356406 |
| H | -6.067968 | -1.018524 | -0.337094 |
| O | 5.834238 | 1.066357 | 4.245424 |
| O | 6.918530 | 1.407794 | 2.423454 |
| O | -5.943105 | -5.738273 | 0.348668 |
| O | -4.299449 | -5.981752 | 1.709724 |
| C | -0.040706 | 3.961712 | -1.499059 |
| C | -1.318079 | 3.468681 | -1.114603 |
| C | 0.085944 | 4.736861 | -2.684204 |
| C | -1.002665 | 4.982851 | -3.482318 |
| H | 1.075274 | 5.113506 | -2.960289 |
| H | -0.895453 | 5.572512 | -4.397046 |
| C | -2.422570 | 3.719194 | -1.975830 |
| C | -2.266967 | 4.452520 | -3.127925 |
| H | -3.402584 | 3.311258 | -1.721495 |
| H | -3.128908 | 4.626601 | -3.778333 |
| C | -3.813869 | 3.174749 | 0.890744 |
| C | -5.103439 | 2.669604 | 1.225393 |
| C | -3.625758 | 4.585035 | 0.879605 |
| C | -4.665516 | 5.440235 | 1.156525 |
| H | -2.635713 | 4.990133 | 0.659989 |
| H | -4.494446 | 6.520409 | 1.149401 |
| C | -6.161617 | 3.579376 | 1.497635 |
| C | -5.952666 | 4.935970 | 1.460022 |
| H | -7.147820 | 3.176409 | 1.747848 |
| H | -6.772414 | 5.626840 | 1.675609 |
| C | 4.430348 | -3.768467 | -1.621263 |
| H | 5.342093 | -3.246271 | -1.961904 |
| H | 4.518015 | -3.946192 | -0.539724 |
| H | 4.412604 | -4.751087 | -2.130821 |
| C | 3.051394 | -2.572688 | -3.420978 |
| H | 2.842251 | -3.455614 | -4.056224 |
| H | 2.242087 | -1.842862 | -3.574034 |
| H | 3.986759 | -2.124184 | -3.800093 |
| Charge: | 0 |
| Multiplicity: | 1 |