| Title: | Mannich_S_initial_TS494_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490133 |
| 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_initial_TS494_0 | |||
| C | 3.014704 | 2.401099 | 1.098970 |
| H | 4.320624 | 3.819042 | 2.020862 |
| C | 4.231718 | 2.825689 | 1.569982 |
| C | 4.027409 | 0.285389 | 0.346449 |
| C | 2.923036 | 1.108897 | 0.495917 |
| C | 2.889459 | -1.882859 | -0.058186 |
| C | 3.891896 | -0.995598 | -0.403769 |
| C | 3.654135 | -3.548649 | -1.630515 |
| C | 2.769965 | -3.174769 | -0.654543 |
| H | 3.581686 | -4.539789 | -2.088428 |
| O | 1.996789 | -1.578921 | 0.914828 |
| O | 1.724096 | 0.737808 | -0.011613 |
| P | 0.786894 | -0.465879 | 0.675061 |
| O | -0.127882 | -0.853011 | -0.459005 |
| O | 0.270598 | -0.112363 | 2.019605 |
| H | -1.667054 | 0.197732 | -0.025679 |
| H | -4.689742 | -0.402385 | 4.886746 |
| C | -4.238867 | -0.131083 | 3.928397 |
| C | -3.053371 | 0.545201 | 1.474702 |
| C | -3.676107 | -1.121609 | 3.125757 |
| C | -4.221760 | 1.195326 | 3.504375 |
| C | -3.620421 | 1.527394 | 2.290937 |
| C | -3.095980 | -0.799590 | 1.897197 |
| H | -3.693784 | -2.170769 | 3.437957 |
| H | -4.653012 | 1.984182 | 4.125741 |
| H | -3.572658 | 2.577791 | 1.990102 |
| N | -2.412880 | 0.856633 | 0.258017 |
| C | -2.765522 | 1.883774 | -0.552705 |
| H | -3.456169 | 2.587911 | -0.081017 |
| C | -1.760383 | 2.563509 | -1.406549 |
| C | 0.078233 | 3.981644 | -2.978208 |
| C | -1.993151 | 3.904494 | -1.749600 |
| C | -0.587194 | 1.944105 | -1.852447 |
| C | 0.325912 | 2.655179 | -2.628491 |
| C | -1.086128 | 4.608937 | -2.533152 |
| H | -2.888448 | 4.412425 | -1.379486 |
| H | -0.353629 | 0.913453 | -1.573789 |
| H | 1.248577 | 2.161732 | -2.945272 |
| H | -1.281333 | 5.656950 | -2.775853 |
| H | 0.801670 | 4.534613 | -3.584625 |
| O | -2.620479 | -1.738899 | 1.058269 |
| H | -2.562100 | -2.610111 | 1.493449 |
| C | 1.632743 | -3.987031 | -0.140403 |
| C | -4.263859 | 1.348244 | -1.885915 |
| C | -3.700462 | 0.079872 | -2.125773 |
| O | -3.920536 | -0.950933 | -1.381893 |
| Si | -5.223341 | -2.084195 | -1.168404 |
| C | -4.432857 | -3.767614 | -1.077767 |
| C | -6.237557 | -1.895920 | -2.733508 |
| C | -6.200885 | -1.701543 | 0.370742 |
| O | -2.770137 | -0.028318 | -3.039267 |
| C | -1.943542 | -1.196260 | -3.076219 |
| H | -5.212702 | -4.543621 | -1.186402 |
| H | -3.939515 | -3.923342 | -0.104687 |
| H | -3.692700 | -3.919416 | -1.881980 |
| H | -6.658351 | -0.879985 | -2.834127 |
| H | -7.083483 | -2.606950 | -2.728174 |
| H | -5.631820 | -2.105731 | -3.633413 |
| H | -6.761618 | -2.607812 | 0.665402 |
| H | -5.543390 | -1.428329 | 1.214244 |
| H | -6.928920 | -0.887823 | 0.220972 |
| H | -1.237818 | -1.015237 | -3.896925 |
| H | -2.553321 | -2.088010 | -3.294946 |
| H | -1.399017 | -1.305217 | -2.122517 |
| C | 1.798620 | 3.256624 | 1.156741 |
| C | 0.675806 | 2.835729 | 1.881865 |
| C | -0.502364 | 3.567165 | 1.842526 |
| C | -0.542419 | 4.737080 | 1.090745 |
| C | 0.575166 | 5.214499 | 0.412647 |
| C | 1.745329 | 4.463791 | 0.448564 |
| H | 0.694698 | 1.888797 | 2.425933 |
| H | -1.387509 | 3.215195 | 2.372720 |
| N | -1.814110 | 5.443720 | 0.940530 |
| H | 0.505686 | 6.135982 | -0.165560 |
| H | 2.618684 | 4.796051 | -0.119364 |
| C | 1.770692 | -4.791895 | 0.997071 |
| C | 0.648232 | -5.276683 | 1.659232 |
| C | -0.608523 | -4.914578 | 1.179674 |
| C | -0.772820 | -4.185445 | 0.007156 |
| C | 0.358927 | -3.748488 | -0.663993 |
| H | 2.765869 | -4.978883 | 1.408338 |
| H | 0.734049 | -5.866688 | 2.573186 |
| N | -1.784438 | -5.241890 | 1.980353 |
| H | -1.764572 | -3.915752 | -0.352360 |
| H | 0.253181 | -3.115783 | -1.544834 |
| O | -1.807557 | 6.527910 | 0.399743 |
| O | -2.824921 | 4.887912 | 1.333341 |
| O | -2.750106 | -4.488912 | 1.899651 |
| O | -1.749441 | -6.212033 | 2.693736 |
| C | 5.372365 | 1.979505 | 1.538273 |
| C | 5.269613 | 0.686455 | 0.947776 |
| C | 6.605765 | 2.392359 | 2.111930 |
| C | 7.692750 | 1.553399 | 2.130651 |
| H | 6.668943 | 3.392261 | 2.552450 |
| H | 8.635022 | 1.879498 | 2.579816 |
| C | 6.406175 | -0.168083 | 1.010442 |
| C | 7.582310 | 0.253030 | 1.584027 |
| H | 6.336098 | -1.180035 | 0.606888 |
| H | 8.437900 | -0.427137 | 1.624908 |
| C | 4.753924 | -1.347062 | -1.500226 |
| C | 4.646957 | -2.640314 | -2.093541 |
| C | 5.699089 | -0.436624 | -2.051317 |
| C | 6.515279 | -0.801727 | -3.095399 |
| H | 5.766834 | 0.572484 | -1.640378 |
| H | 7.228915 | -0.079564 | -3.502212 |
| C | 5.515488 | -2.993902 | -3.161788 |
| C | 6.435799 | -2.099959 | -3.651832 |
| H | 5.428924 | -3.994582 | -3.596752 |
| H | 7.095432 | -2.382590 | -4.477070 |
| C | -4.283000 | 2.311975 | -3.051962 |
| H | -5.105671 | 2.046033 | -3.743446 |
| H | -4.470509 | 3.339693 | -2.703431 |
| H | -3.340727 | 2.306886 | -3.617481 |
| C | -5.478246 | 1.417432 | -0.985100 |
| H | -6.391942 | 1.051046 | -1.490534 |
| H | -5.339608 | 0.848772 | -0.053239 |
| H | -5.670637 | 2.466824 | -0.703330 |
| Charge: | 0 |
| Multiplicity: | 1 |