| Title: | Mannich_R_initial_TS192_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490338 |
| 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_R_initial_TS192_0 | |||
| C | -3.114774 | 2.250313 | -1.099034 |
| H | -4.510376 | 3.658152 | -1.899073 |
| C | -4.329295 | 2.613481 | -1.627916 |
| C | -3.920562 | -0.059198 | -0.815035 |
| C | -2.912690 | 0.885962 | -0.739720 |
| C | -2.574955 | -2.117677 | -0.458583 |
| C | -3.706690 | -1.381188 | -0.159882 |
| C | -3.120367 | -3.802079 | 1.166930 |
| C | -2.235177 | -3.318078 | 0.232393 |
| H | -2.896474 | -4.735973 | 1.691504 |
| O | -1.732106 | -1.681693 | -1.437378 |
| O | -1.691769 | 0.534505 | -0.247034 |
| P | -0.708344 | -0.420793 | -1.181141 |
| O | 0.381610 | -0.820343 | -0.195201 |
| O | -0.366074 | 0.177165 | -2.491581 |
| H | 1.226632 | 0.645642 | 0.417099 |
| H | -0.981874 | 2.510940 | 5.494678 |
| C | -0.452646 | 2.294216 | 4.562520 |
| C | 0.897804 | 1.706964 | 2.181835 |
| C | -0.515017 | 1.018780 | 4.016063 |
| C | 0.269896 | 3.295900 | 3.911977 |
| C | 0.928950 | 2.995745 | 2.726536 |
| C | 0.146996 | 0.695088 | 2.823544 |
| H | -1.084799 | 0.220824 | 4.498312 |
| H | 0.313627 | 4.310427 | 4.315977 |
| H | 1.484660 | 3.779805 | 2.207710 |
| N | 1.604920 | 1.417196 | 0.988196 |
| C | 2.718274 | 2.027145 | 0.580151 |
| H | 3.015330 | 2.906344 | 1.153259 |
| C | 3.091602 | 2.053059 | -0.843835 |
| C | 3.684619 | 2.312447 | -3.570611 |
| C | 3.898703 | 3.106991 | -1.300783 |
| C | 2.592671 | 1.127410 | -1.769397 |
| C | 2.874482 | 1.268570 | -3.125048 |
| C | 4.201363 | 3.229984 | -2.653198 |
| H | 4.257572 | 3.859129 | -0.594677 |
| H | 1.952060 | 0.302973 | -1.455883 |
| H | 2.427965 | 0.564991 | -3.832065 |
| H | 4.823231 | 4.061323 | -2.995974 |
| H | 3.900552 | 2.423540 | -4.637075 |
| O | 0.057133 | -0.573208 | 2.400044 |
| H | 0.152939 | -0.691020 | 1.417252 |
| C | -0.906191 | -3.950327 | 0.037316 |
| C | 4.526036 | 1.078058 | 1.566418 |
| C | 4.057157 | -0.170788 | 1.175356 |
| O | 4.281304 | -0.686955 | 0.010128 |
| Si | 5.012601 | -1.671412 | -1.188056 |
| C | 3.586458 | -2.343673 | -2.185335 |
| C | 5.988803 | -2.996110 | -0.305109 |
| C | 6.119089 | -0.544805 | -2.185673 |
| O | 3.207769 | -0.790186 | 1.967344 |
| C | 2.651239 | -2.044131 | 1.585573 |
| H | 3.881610 | -3.264215 | -2.719210 |
| H | 3.232616 | -1.606627 | -2.925215 |
| H | 2.730672 | -2.586942 | -1.532057 |
| H | 6.669763 | -2.556443 | 0.445572 |
| H | 6.609642 | -3.541682 | -1.039318 |
| H | 5.350515 | -3.745736 | 0.194378 |
| H | 5.560788 | 0.342723 | -2.532868 |
| H | 6.499444 | -1.077178 | -3.076808 |
| H | 6.990355 | -0.203455 | -1.599966 |
| H | 1.982426 | -2.317703 | 2.409644 |
| H | 3.444542 | -2.801959 | 1.470556 |
| H | 2.060507 | -1.945359 | 0.662635 |
| C | -2.049382 | 3.241942 | -0.788070 |
| C | -0.769870 | 3.140858 | -1.353992 |
| C | 0.241336 | 4.007835 | -0.959761 |
| C | -0.041060 | 4.983719 | -0.008486 |
| C | -1.312470 | 5.143175 | 0.531210 |
| C | -2.312742 | 4.260838 | 0.137439 |
| H | -0.556610 | 2.353770 | -2.083636 |
| H | 1.244154 | 3.925499 | -1.380619 |
| N | 1.043026 | 5.838475 | 0.479813 |
| H | -1.495958 | 5.923255 | 1.271168 |
| H | -3.306685 | 4.335932 | 0.586568 |
| C | -0.147577 | -4.275824 | 1.171723 |
| C | 1.137335 | -4.788480 | 1.052711 |
| C | 1.667766 | -4.965900 | -0.220566 |
| C | 0.926696 | -4.696567 | -1.368670 |
| C | -0.358444 | -4.187061 | -1.233022 |
| H | -0.553729 | -4.071910 | 2.165608 |
| H | 1.743143 | -5.014138 | 1.930778 |
| N | 3.064137 | -5.391362 | -0.351493 |
| H | 1.369391 | -4.863407 | -2.351202 |
| H | -0.936499 | -3.946072 | -2.125996 |
| O | 2.184866 | 5.437150 | 0.334831 |
| O | 0.749518 | 6.880442 | 1.019915 |
| O | 3.732689 | -5.444815 | 0.663880 |
| O | 3.485412 | -5.639535 | -1.459863 |
| C | -5.347233 | 1.652250 | -1.871091 |
| C | -5.144817 | 0.300341 | -1.469308 |
| C | -6.565121 | 2.013867 | -2.509261 |
| C | -7.535671 | 1.075326 | -2.760895 |
| H | -6.711496 | 3.056708 | -2.806971 |
| H | -8.466002 | 1.363984 | -3.257886 |
| C | -6.161980 | -0.650702 | -1.758836 |
| H | -6.005189 | -1.695977 | -1.482237 |
| C | -7.324044 | -0.273840 | -2.388402 |
| H | -8.089093 | -1.023600 | -2.608956 |
| C | -4.581921 | -1.850596 | 0.879062 |
| C | -4.305089 | -3.101031 | 1.504486 |
| C | -5.700891 | -1.105940 | 1.348761 |
| C | -6.523939 | -1.603353 | 2.330621 |
| H | -5.903873 | -0.119422 | 0.930270 |
| H | -7.374964 | -1.008195 | 2.673572 |
| C | -5.183989 | -3.597862 | 2.506281 |
| C | -6.277055 | -2.871691 | 2.907738 |
| H | -4.962596 | -4.567356 | 2.963088 |
| H | -6.944575 | -3.259306 | 3.682271 |
| C | 4.305961 | 1.519566 | 2.993819 |
| H | 5.099071 | 1.121681 | 3.655935 |
| H | 4.347238 | 2.620690 | 3.067572 |
| H | 3.336073 | 1.185327 | 3.390790 |
| C | 5.728482 | 1.656287 | 0.869704 |
| H | 6.663350 | 1.286737 | 1.334996 |
| H | 5.756219 | 1.409156 | -0.201423 |
| H | 5.740132 | 2.756051 | 0.963746 |
| Charge: | 0 |
| Multiplicity: | 1 |