| Title: | Mannich_R_second_TS48 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490468 |
| 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_second_TS48 | |||
| C | 3.190872 | 2.672853 | -0.334681 |
| H | 4.341853 | 4.472518 | -0.207507 |
| C | 4.354320 | 3.379367 | -0.155827 |
| C | 4.421532 | 0.548393 | -0.032925 |
| C | 3.254242 | 1.251266 | -0.267690 |
| C | 3.370328 | -1.566040 | 0.726657 |
| C | 4.341188 | -0.942989 | -0.041692 |
| C | 3.879693 | -3.727254 | -0.192039 |
| C | 3.067105 | -2.955191 | 0.603959 |
| H | 3.683044 | -4.799711 | -0.286571 |
| O | 2.632447 | -0.836834 | 1.609061 |
| O | 2.075011 | 0.571318 | -0.360025 |
| P | 1.423996 | 0.163039 | 1.108874 |
| O | 0.186113 | -0.636675 | 0.743241 |
| O | 1.336402 | 1.307158 | 2.044682 |
| H | -1.098255 | 0.326333 | 0.102211 |
| H | -2.159212 | -0.906350 | -5.541983 |
| C | -2.113455 | -0.599249 | -4.493337 |
| C | -1.982920 | 0.152147 | -1.793847 |
| C | -1.347731 | -1.331222 | -3.595224 |
| C | -2.796645 | 0.538756 | -4.059515 |
| C | -2.711413 | 0.910256 | -2.722209 |
| C | -1.253743 | -0.978342 | -2.238529 |
| H | -0.789515 | -2.214948 | -3.914345 |
| H | -3.370206 | 1.151069 | -4.759861 |
| H | -3.175171 | 1.842452 | -2.387748 |
| N | -1.951088 | 0.558853 | -0.439092 |
| C | -2.989368 | 1.109055 | 0.192356 |
| H | -3.876501 | 1.259921 | -0.424437 |
| C | -2.827754 | 2.085849 | 1.277883 |
| C | -2.585444 | 4.071702 | 3.235628 |
| C | -3.871227 | 2.998885 | 1.499714 |
| C | -1.658929 | 2.184434 | 2.041875 |
| C | -1.544570 | 3.169275 | 3.018529 |
| C | -3.748896 | 3.989237 | 2.468054 |
| H | -4.771226 | 2.953373 | 0.880089 |
| H | -0.803459 | 1.523825 | 1.892741 |
| H | -0.616200 | 3.227199 | 3.592649 |
| H | -4.557166 | 4.710499 | 2.612293 |
| H | -2.487210 | 4.853458 | 3.994368 |
| O | -0.532549 | -1.779817 | -1.458164 |
| H | -0.257349 | -1.394855 | -0.575041 |
| C | 1.783283 | -3.472160 | 1.149527 |
| C | -3.967308 | -0.512459 | 1.489983 |
| C | -4.148235 | -1.330239 | 0.383917 |
| O | -5.230097 | -1.372976 | -0.343784 |
| Si | -6.375450 | -0.761100 | -1.454448 |
| C | -5.945660 | -1.481006 | -3.122042 |
| C | -6.334710 | 1.109791 | -1.511975 |
| C | -8.003514 | -1.388274 | -0.792373 |
| O | -3.164901 | -2.133136 | 0.033409 |
| C | -3.329696 | -3.015426 | -1.065859 |
| H | -6.695148 | -1.173609 | -3.874268 |
| H | -5.929422 | -2.584477 | -3.093305 |
| H | -4.957714 | -1.124988 | -3.466192 |
| H | -7.181070 | 1.454216 | -2.135155 |
| H | -5.413602 | 1.495717 | -1.978989 |
| H | -6.450081 | 1.575838 | -0.518762 |
| H | -7.999806 | -2.489440 | -0.714517 |
| H | -8.837588 | -1.096093 | -1.455235 |
| H | -8.206603 | -0.978585 | 0.212627 |
| H | -3.539282 | -2.452441 | -1.988326 |
| H | -4.135226 | -3.736294 | -0.856034 |
| H | -2.368036 | -3.527830 | -1.168922 |
| C | 1.854652 | 3.302004 | -0.512096 |
| C | 1.379838 | 4.232767 | 0.420248 |
| C | 0.082233 | 4.727677 | 0.337567 |
| C | -0.746716 | 4.262724 | -0.677886 |
| C | -0.298071 | 3.358589 | -1.636218 |
| C | 1.006750 | 2.892877 | -1.553145 |
| H | 2.018262 | 4.526747 | 1.256678 |
| H | -0.309517 | 5.428305 | 1.075596 |
| N | -2.141879 | 4.709720 | -0.718487 |
| H | -0.965904 | 3.018576 | -2.428353 |
| H | 1.362118 | 2.169678 | -2.289656 |
| C | 0.922448 | -4.138930 | 0.265737 |
| C | -0.363022 | -4.496375 | 0.649065 |
| C | -0.792091 | -4.171093 | 1.929756 |
| C | 0.052435 | -3.554976 | 2.849407 |
| C | 1.340961 | -3.215146 | 2.456155 |
| H | 1.241221 | -4.318712 | -0.763503 |
| H | -1.042048 | -4.996478 | -0.040883 |
| N | -2.180245 | -4.461101 | 2.305580 |
| H | -0.312994 | -3.327138 | 3.851171 |
| H | 1.998514 | -2.704784 | 3.160906 |
| O | -2.450772 | 5.671751 | -0.053351 |
| O | -2.919548 | 4.081885 | -1.415350 |
| O | -2.905602 | -4.949993 | 1.463291 |
| O | -2.531441 | -4.189890 | 3.434401 |
| C | 5.580688 | 2.719237 | 0.132619 |
| C | 5.618368 | 1.295691 | 0.222623 |
| C | 6.769393 | 3.461761 | 0.372546 |
| C | 7.939610 | 2.831731 | 0.718601 |
| H | 6.731388 | 4.552252 | 0.288479 |
| H | 8.845203 | 3.415222 | 0.906581 |
| C | 6.838591 | 0.676515 | 0.610764 |
| H | 6.869235 | -0.409190 | 0.726540 |
| C | 7.967379 | 1.422990 | 0.851008 |
| H | 8.892756 | 0.924563 | 1.153286 |
| C | 5.128277 | -1.745735 | -0.935411 |
| C | 4.933560 | -3.158462 | -0.952445 |
| C | 6.076209 | -1.193919 | -1.843371 |
| C | 6.830028 | -2.000355 | -2.662266 |
| H | 6.201948 | -0.111327 | -1.894370 |
| H | 7.551158 | -1.548692 | -3.349434 |
| C | 5.739586 | -3.968352 | -1.799422 |
| C | 6.676230 | -3.406829 | -2.630946 |
| H | 5.587106 | -5.052029 | -1.786483 |
| H | 7.288020 | -4.038340 | -3.281162 |
| C | -2.824974 | -0.847594 | 2.419097 |
| H | -2.669681 | -0.029926 | 3.141850 |
| H | -3.050257 | -1.763352 | 2.997719 |
| H | -1.876063 | -1.015890 | 1.882386 |
| C | -5.185406 | 0.115702 | 2.117313 |
| H | -4.894035 | 0.956930 | 2.767048 |
| H | -5.906317 | 0.497247 | 1.376730 |
| H | -5.715020 | -0.621242 | 2.751440 |
| Charge: | 0 |
| Multiplicity: | 1 |