| Title: | Mannich_S_initial_TS109_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489976 |
| 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_TS109_0 | |||
| C | -3.585104 | 1.344298 | 1.259689 |
| H | -5.470164 | 2.107484 | 1.916626 |
| C | -4.486414 | 2.354255 | 1.505709 |
| C | -1.971909 | 3.005013 | 0.418344 |
| C | -2.307732 | 1.697221 | 0.725421 |
| C | 0.504204 | 2.891791 | 0.408252 |
| C | -0.656560 | 3.310148 | -0.214519 |
| C | 1.889010 | 4.019772 | -1.190351 |
| C | 1.807664 | 3.250454 | -0.052105 |
| H | 2.868710 | 4.335769 | -1.560369 |
| O | 0.399207 | 2.087372 | 1.503185 |
| O | -1.430672 | 0.696295 | 0.442929 |
| P | 0.015041 | 0.504811 | 1.252852 |
| O | 0.910310 | -0.059427 | 0.160302 |
| O | -0.152800 | -0.164525 | 2.558834 |
| H | 1.003005 | -1.781281 | 0.275374 |
| H | 6.134757 | -3.212780 | 2.664730 |
| C | 5.147170 | -3.115679 | 2.205556 |
| C | 2.638059 | -2.846378 | 1.010157 |
| C | 4.879011 | -2.023551 | 1.386742 |
| C | 4.156178 | -4.066363 | 2.455803 |
| C | 2.905028 | -3.919313 | 1.864813 |
| C | 3.625458 | -1.863402 | 0.786931 |
| H | 5.644617 | -1.270179 | 1.184508 |
| H | 4.348798 | -4.910100 | 3.123279 |
| H | 2.110730 | -4.640765 | 2.077961 |
| N | 1.384367 | -2.739525 | 0.354223 |
| C | 0.741285 | -3.753121 | -0.230022 |
| H | 1.139345 | -4.744494 | 0.010199 |
| C | -0.729809 | -3.697192 | -0.413510 |
| C | -3.490889 | -3.687001 | -0.884565 |
| C | -1.473639 | -4.881024 | -0.309169 |
| C | -1.394232 | -2.498847 | -0.707778 |
| C | -2.762609 | -2.498596 | -0.954925 |
| C | -2.849110 | -4.875669 | -0.535014 |
| H | -0.972778 | -5.815370 | -0.037516 |
| H | -0.844560 | -1.556997 | -0.762556 |
| H | -3.263405 | -1.553615 | -1.181635 |
| H | -3.425179 | -5.798750 | -0.428408 |
| H | -4.569347 | -3.684478 | -1.064085 |
| O | 3.441727 | -0.822687 | -0.042818 |
| H | 2.514100 | -0.474325 | -0.009609 |
| C | 3.028801 | 2.748960 | 0.632951 |
| C | 1.491815 | -4.047912 | -2.207646 |
| C | 0.841583 | -2.942985 | -2.790028 |
| O | 1.340435 | -1.761829 | -2.611362 |
| Si | 0.917873 | -0.233769 | -3.376137 |
| C | 2.254791 | 0.894178 | -2.760338 |
| C | -0.779681 | 0.342837 | -2.875061 |
| C | 1.051114 | -0.554326 | -5.218808 |
| O | -0.307858 | -2.888223 | -3.438129 |
| C | -1.121542 | -3.969183 | -3.859618 |
| H | 2.208856 | 1.865977 | -3.284250 |
| H | 3.258223 | 0.456105 | -2.894558 |
| H | 2.090463 | 1.074806 | -1.686501 |
| H | -0.831515 | 0.510209 | -1.785805 |
| H | -1.569464 | -0.367841 | -3.170947 |
| H | -0.980771 | 1.312685 | -3.369244 |
| H | 0.954656 | 0.399608 | -5.768797 |
| H | 2.032060 | -0.990860 | -5.478068 |
| H | 0.259978 | -1.232930 | -5.579693 |
| H | -1.888276 | -3.513235 | -4.500563 |
| H | -1.610237 | -4.447103 | -2.997920 |
| H | -0.542338 | -4.698983 | -4.444126 |
| C | -3.965655 | -0.074679 | 1.497318 |
| C | -3.151868 | -0.947483 | 2.235117 |
| C | -3.527644 | -2.273165 | 2.422358 |
| C | -4.721170 | -2.722922 | 1.869831 |
| C | -5.566764 | -1.875304 | 1.161463 |
| C | -5.181136 | -0.552301 | 0.981194 |
| H | -2.199234 | -0.605837 | 2.649985 |
| H | -2.887039 | -2.964374 | 2.970960 |
| N | -5.062064 | -4.147768 | 1.965052 |
| H | -6.495222 | -2.262401 | 0.740162 |
| H | -5.822135 | 0.118940 | 0.402691 |
| C | 4.128264 | 2.329916 | -0.129864 |
| C | 5.261502 | 1.795774 | 0.470153 |
| C | 5.298020 | 1.698144 | 1.854499 |
| C | 4.242272 | 2.136744 | 2.647968 |
| C | 3.111154 | 2.657067 | 2.033139 |
| H | 4.081977 | 2.371386 | -1.219803 |
| H | 6.100272 | 1.432067 | -0.123476 |
| N | 6.477071 | 1.104062 | 2.498313 |
| H | 4.310522 | 2.054547 | 3.733179 |
| H | 2.275346 | 2.983654 | 2.651672 |
| O | -6.010858 | -4.543506 | 1.317113 |
| O | -4.363882 | -4.853347 | 2.659246 |
| O | 6.566870 | 1.190279 | 3.702265 |
| O | 7.293723 | 0.557697 | 1.782860 |
| C | -4.163258 | 3.718274 | 1.291601 |
| C | -2.886604 | 4.057274 | 0.759838 |
| C | -5.084150 | 4.750900 | 1.619825 |
| C | -4.751651 | 6.071814 | 1.449202 |
| H | -6.062889 | 4.471911 | 2.022088 |
| H | -5.464880 | 6.859068 | 1.708544 |
| C | -2.564165 | 5.436599 | 0.619022 |
| C | -3.471032 | 6.413894 | 0.952938 |
| H | -1.576146 | 5.721672 | 0.252794 |
| H | -3.196454 | 7.466687 | 0.841908 |
| C | -0.552554 | 4.012449 | -1.459529 |
| C | 0.737710 | 4.383207 | -1.935171 |
| C | -1.684075 | 4.319258 | -2.265462 |
| C | -1.540787 | 4.976971 | -3.464089 |
| H | -2.676821 | 4.014654 | -1.927194 |
| H | -2.423725 | 5.195205 | -4.071497 |
| C | 0.852036 | 5.081023 | -3.169421 |
| C | -0.260209 | 5.373003 | -3.920208 |
| H | 1.848231 | 5.371867 | -3.517110 |
| H | -0.160146 | 5.903657 | -4.871136 |
| C | 1.125260 | -5.488081 | -2.505194 |
| H | 0.057453 | -5.717616 | -2.384546 |
| H | 1.437726 | -5.796181 | -3.520122 |
| H | 1.673659 | -6.139544 | -1.802425 |
| C | 2.978377 | -3.848043 | -1.970591 |
| H | 3.544549 | -4.076888 | -2.893902 |
| H | 3.213666 | -2.817462 | -1.672512 |
| H | 3.342544 | -4.529746 | -1.184054 |
| Charge: | 0 |
| Multiplicity: | 1 |