| Title: | Mannich_S_initial_TS306_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490052 |
| 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_TS306_0 | |||
| C | 3.106382 | 2.162543 | 0.927637 |
| H | 4.711671 | 3.510796 | 1.348038 |
| C | 4.426838 | 2.470993 | 1.159827 |
| C | 3.726919 | -0.184649 | 0.553986 |
| C | 2.759593 | 0.797948 | 0.687896 |
| C | 2.294294 | -2.196919 | 0.657921 |
| C | 3.315862 | -1.514544 | 0.028179 |
| C | 2.316436 | -3.941982 | -0.990763 |
| C | 1.742673 | -3.406166 | 0.139445 |
| H | 1.932122 | -4.882933 | -1.396304 |
| O | 1.745121 | -1.646781 | 1.781908 |
| O | 1.452114 | 0.494015 | 0.495691 |
| P | 0.598528 | -0.493029 | 1.525824 |
| O | -0.535415 | -1.054824 | 0.724600 |
| O | 0.315409 | 0.214468 | 2.816484 |
| H | -1.753345 | 0.295394 | 0.623597 |
| H | -4.667648 | 3.516767 | 4.521327 |
| C | -4.151200 | 3.059154 | 3.673143 |
| C | -2.830130 | 1.866601 | 1.502756 |
| C | -3.561132 | 1.806920 | 3.809877 |
| C | -4.065351 | 3.728822 | 2.452988 |
| C | -3.414600 | 3.131855 | 1.378393 |
| C | -2.886152 | 1.198938 | 2.746548 |
| H | -3.595494 | 1.259371 | 4.754735 |
| H | -4.503034 | 4.722110 | 2.326260 |
| H | -3.359547 | 3.683381 | 0.440117 |
| N | -2.154199 | 1.234497 | 0.430309 |
| C | -1.863323 | 1.813565 | -0.734930 |
| H | -1.998794 | 2.896641 | -0.760492 |
| C | -0.746059 | 1.328342 | -1.572378 |
| C | 1.592731 | 0.554343 | -2.910108 |
| C | 0.143079 | 2.290240 | -2.067130 |
| C | -0.475923 | -0.026149 | -1.805624 |
| C | 0.688661 | -0.408557 | -2.460834 |
| C | 1.310236 | 1.906875 | -2.723850 |
| H | -0.056387 | 3.352439 | -1.895911 |
| H | -1.154503 | -0.791721 | -1.437493 |
| H | 0.910891 | -1.471992 | -2.593145 |
| H | 2.008453 | 2.671266 | -3.075662 |
| H | 2.521126 | 0.244439 | -3.399073 |
| O | -2.344175 | -0.022214 | 2.912334 |
| H | -1.346123 | 0.027310 | 2.972184 |
| C | 0.502704 | -3.982375 | 0.718196 |
| C | -3.708597 | 1.781648 | -2.052599 |
| C | -3.332689 | 0.666690 | -2.796210 |
| O | -3.564060 | -0.569269 | -2.486937 |
| Si | -4.260625 | -1.851594 | -1.547263 |
| C | -3.631042 | -3.340806 | -2.488084 |
| C | -6.119041 | -1.712861 | -1.696049 |
| C | -3.665853 | -1.834944 | 0.209581 |
| O | -2.636137 | 0.854227 | -3.903112 |
| C | -2.210431 | -0.257931 | -4.672008 |
| H | -3.925141 | -3.295362 | -3.551529 |
| H | -4.049077 | -4.269929 | -2.061089 |
| H | -2.529871 | -3.404177 | -2.437126 |
| H | -6.432258 | -1.538977 | -2.740452 |
| H | -6.529845 | -0.904819 | -1.068528 |
| H | -6.577453 | -2.660859 | -1.359467 |
| H | -2.565765 | -1.852372 | 0.312166 |
| H | -4.043129 | -0.983678 | 0.800413 |
| H | -4.052375 | -2.758774 | 0.682185 |
| H | -3.079502 | -0.781844 | -5.103873 |
| H | -1.615228 | -0.957751 | -4.067451 |
| H | -1.587410 | 0.161951 | -5.472645 |
| C | 2.082456 | 3.229452 | 0.782989 |
| C | 0.843023 | 3.179265 | 1.439328 |
| C | -0.123472 | 4.146932 | 1.187949 |
| C | 0.159963 | 5.170126 | 0.287154 |
| C | 1.400657 | 5.283619 | -0.330502 |
| C | 2.352144 | 4.301376 | -0.082079 |
| H | 0.625266 | 2.367295 | 2.139717 |
| H | -1.095814 | 4.106119 | 1.681974 |
| N | -0.889214 | 6.134558 | -0.061910 |
| H | 1.593703 | 6.109298 | -1.016917 |
| H | 3.313012 | 4.342241 | -0.602106 |
| C | 0.305561 | -4.121446 | 2.099031 |
| C | -0.913267 | -4.562606 | 2.601774 |
| C | -1.938435 | -4.861399 | 1.710703 |
| C | -1.763605 | -4.769150 | 0.335197 |
| C | -0.540712 | -4.331632 | -0.151323 |
| H | 1.104879 | -3.854472 | 2.791714 |
| H | -1.084696 | -4.656771 | 3.674711 |
| N | -3.252329 | -5.259648 | 2.229857 |
| H | -2.589047 | -5.013871 | -0.332657 |
| H | -0.405411 | -4.209501 | -1.229347 |
| O | -0.551268 | 7.183715 | -0.561656 |
| O | -2.042285 | 5.811357 | 0.151279 |
| O | -4.186978 | -5.260727 | 1.450789 |
| O | -3.331761 | -5.560075 | 3.398780 |
| C | 5.433869 | 1.471947 | 1.191024 |
| C | 5.086249 | 0.126898 | 0.879313 |
| C | 6.781990 | 1.787977 | 1.513858 |
| C | 7.746974 | 0.811364 | 1.541552 |
| H | 7.036150 | 2.826298 | 1.748245 |
| H | 8.780063 | 1.063812 | 1.796012 |
| C | 6.105652 | -0.864064 | 0.930006 |
| C | 7.399238 | -0.530451 | 1.252794 |
| H | 5.846860 | -1.904872 | 0.721603 |
| H | 8.165586 | -1.309580 | 1.294945 |
| C | 3.850653 | -2.035985 | -1.196662 |
| C | 3.367761 | -3.285816 | -1.680979 |
| C | 4.807240 | -1.335999 | -1.985161 |
| C | 5.287779 | -1.870706 | -3.156971 |
| H | 5.156718 | -0.355782 | -1.656769 |
| H | 6.021231 | -1.312236 | -3.745524 |
| C | 3.898705 | -3.822980 | -2.886421 |
| C | 4.841874 | -3.135828 | -3.609492 |
| H | 3.529649 | -4.792413 | -3.235400 |
| H | 5.239960 | -3.555166 | -4.537657 |
| C | -3.546654 | 3.138074 | -2.699660 |
| H | -3.621889 | 3.941380 | -1.945654 |
| H | -2.572511 | 3.232356 | -3.206646 |
| H | -4.332303 | 3.327316 | -3.455482 |
| C | -4.857416 | 1.593106 | -1.088836 |
| H | -5.765358 | 1.240559 | -1.612855 |
| H | -4.625664 | 0.871929 | -0.287725 |
| H | -5.117125 | 2.541850 | -0.598302 |
| Charge: | 0 |
| Multiplicity: | 1 |