| Title: | Mannich_S_initial_TS116_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489980 |
| 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_TS116_0 | |||
| C | 3.456626 | 1.807866 | 1.084599 |
| H | 5.212117 | 2.838564 | 1.735169 |
| C | 4.795135 | 1.886622 | 1.392235 |
| C | 3.753411 | -0.555540 | 0.450016 |
| C | 2.942579 | 0.552110 | 0.637493 |
| C | 2.047535 | -2.351837 | 0.390504 |
| C | 3.175665 | -1.783265 | -0.170070 |
| C | 1.987275 | -4.102275 | -1.246446 |
| C | 1.411616 | -3.512664 | -0.143890 |
| H | 1.550154 | -5.015022 | -1.662383 |
| O | 1.502495 | -1.761381 | 1.491047 |
| O | 1.618619 | 0.468798 | 0.324394 |
| P | 0.581679 | -0.415740 | 1.279435 |
| O | -0.551611 | -0.731543 | 0.311799 |
| O | 0.323530 | 0.201723 | 2.597093 |
| H | -1.763772 | 0.563179 | 0.420588 |
| H | -5.456431 | -0.981111 | 4.654513 |
| C | -4.861431 | -0.543972 | 3.848038 |
| C | -3.338237 | 0.550643 | 1.775541 |
| C | -4.193146 | -1.379164 | 2.957624 |
| C | -4.752273 | 0.841350 | 3.724718 |
| C | -3.980295 | 1.379567 | 2.699316 |
| C | -3.426675 | -0.851122 | 1.915623 |
| H | -4.251839 | -2.466923 | 3.049597 |
| H | -5.248553 | 1.504982 | 4.437485 |
| H | -3.859432 | 2.463944 | 2.621521 |
| N | -2.598959 | 1.098975 | 0.698573 |
| C | -2.944210 | 2.186538 | -0.005480 |
| H | -3.759153 | 2.774641 | 0.427137 |
| C | -1.889105 | 2.983896 | -0.677405 |
| C | 0.045521 | 4.528146 | -1.993298 |
| C | -2.133127 | 4.331726 | -0.972967 |
| C | -0.652115 | 2.424366 | -1.029871 |
| C | 0.307418 | 3.194660 | -1.678661 |
| C | -1.176950 | 5.097602 | -1.635964 |
| H | -3.074842 | 4.794799 | -0.665610 |
| H | -0.416405 | 1.383128 | -0.802425 |
| H | 1.274852 | 2.746075 | -1.919475 |
| H | -1.373203 | 6.153030 | -1.841618 |
| H | 0.806031 | 5.136901 | -2.490168 |
| O | -2.862305 | -1.705592 | 1.036758 |
| H | -1.949178 | -1.416948 | 0.756577 |
| C | 0.127454 | -4.010096 | 0.416126 |
| C | -4.305328 | 1.603203 | -1.532458 |
| C | -3.294732 | 1.331876 | -2.465938 |
| O | -2.526163 | 0.295532 | -2.381750 |
| Si | -2.229077 | -1.270897 | -3.078481 |
| C | -3.360770 | -2.476021 | -2.226855 |
| C | -0.417888 | -1.550861 | -2.784686 |
| C | -2.673165 | -1.114033 | -4.894746 |
| O | -3.025067 | 2.252106 | -3.366724 |
| C | -1.850561 | 2.234286 | -4.164796 |
| H | -3.160082 | -3.498248 | -2.596917 |
| H | -4.420133 | -2.247199 | -2.437485 |
| H | -3.215103 | -2.466922 | -1.132138 |
| H | -0.098840 | -2.534257 | -3.174669 |
| H | -0.205891 | -1.507858 | -1.700568 |
| H | 0.195025 | -0.779201 | -3.283539 |
| H | -2.670841 | -2.114713 | -5.364450 |
| H | -3.684737 | -0.690710 | -5.032322 |
| H | -1.953881 | -0.487730 | -5.449344 |
| H | -2.123648 | 1.921443 | -5.185107 |
| H | -1.087926 | 1.563810 | -3.745627 |
| H | -1.465136 | 3.263842 | -4.175878 |
| C | 2.587810 | 3.015941 | 1.140290 |
| C | 1.368924 | 3.017225 | 1.833635 |
| C | 0.545198 | 4.136868 | 1.810152 |
| C | 0.952585 | 5.262102 | 1.103257 |
| C | 2.179244 | 5.311210 | 0.448661 |
| C | 2.990204 | 4.182500 | 0.471152 |
| H | 1.042405 | 2.128084 | 2.380405 |
| H | -0.417403 | 4.134826 | 2.322419 |
| N | 0.041576 | 6.408036 | 0.996760 |
| H | 2.468322 | 6.212764 | -0.092399 |
| H | 3.940682 | 4.193126 | -0.069908 |
| C | -0.882807 | -4.432878 | -0.461345 |
| C | -2.117742 | -4.857670 | 0.011247 |
| C | -2.351393 | -4.831594 | 1.379198 |
| C | -1.371097 | -4.436323 | 2.281497 |
| C | -0.130305 | -4.042197 | 1.796617 |
| H | -0.711954 | -4.393285 | -1.540059 |
| H | -2.914335 | -5.170512 | -0.663906 |
| N | -3.684732 | -5.193011 | 1.874268 |
| H | -1.588587 | -4.428405 | 3.349951 |
| H | 0.639782 | -3.729972 | 2.501777 |
| O | 0.383194 | 7.336247 | 0.292836 |
| O | -1.010599 | 6.353799 | 1.596591 |
| O | -3.922106 | -4.998982 | 3.048986 |
| O | -4.472832 | -5.660989 | 1.081768 |
| C | 5.647360 | 0.754042 | 1.326007 |
| C | 5.124853 | -0.487472 | 0.863422 |
| C | 7.009365 | 0.833743 | 1.726977 |
| C | 7.819960 | -0.273859 | 1.693153 |
| H | 7.398043 | 1.795817 | 2.074696 |
| H | 8.864514 | -0.203154 | 2.008871 |
| C | 5.984839 | -1.621258 | 0.861493 |
| C | 7.294515 | -1.516531 | 1.264586 |
| H | 5.590844 | -2.589890 | 0.546607 |
| H | 7.934309 | -2.403514 | 1.262029 |
| C | 3.710405 | -2.354595 | -1.372342 |
| C | 3.124062 | -3.546927 | -1.887563 |
| C | 4.783502 | -1.765881 | -2.098576 |
| C | 5.271268 | -2.352365 | -3.241915 |
| H | 5.219183 | -0.830320 | -1.742973 |
| H | 6.095090 | -1.879050 | -3.783641 |
| C | 3.662018 | -4.139511 | -3.063569 |
| C | 4.715663 | -3.560827 | -3.726547 |
| H | 3.211633 | -5.064303 | -3.437473 |
| H | 5.119243 | -4.022716 | -4.631900 |
| C | -5.175064 | 2.814349 | -1.773204 |
| H | -4.597285 | 3.679471 | -2.131630 |
| H | -5.953054 | 2.598845 | -2.529340 |
| H | -5.698076 | 3.096979 | -0.842697 |
| C | -4.988143 | 0.423859 | -0.882577 |
| H | -5.743917 | -0.007842 | -1.566296 |
| H | -4.278513 | -0.370408 | -0.610872 |
| H | -5.514932 | 0.735591 | 0.033914 |
| Charge: | 0 |
| Multiplicity: | 1 |