| Title: | Mannich_R_initial_TS26_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490256 |
| 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_TS26_0 | |||
| C | 1.013047 | -3.696176 | -0.416165 |
| H | 1.024430 | -5.298527 | -1.834427 |
| C | 1.579447 | -4.453305 | -1.416646 |
| C | 3.067577 | -2.338368 | -0.304461 |
| C | 1.790285 | -2.632254 | 0.132729 |
| C | 3.270617 | 0.033841 | 0.405709 |
| C | 3.824795 | -1.234194 | 0.349085 |
| C | 5.290276 | 0.952747 | 1.340269 |
| C | 4.011649 | 1.160390 | 0.876910 |
| H | 5.874202 | 1.805311 | 1.700564 |
| O | 2.001726 | 0.229804 | -0.060914 |
| O | 1.252343 | -1.875918 | 1.131786 |
| P | 0.706040 | -0.357874 | 0.799922 |
| O | 0.533990 | 0.356128 | 2.089306 |
| O | -0.401744 | -0.450258 | -0.232737 |
| H | -1.398430 | 0.535421 | -1.287793 |
| H | -6.405904 | -2.058968 | -2.903973 |
| C | -5.541296 | -1.433319 | -2.666025 |
| C | -3.333000 | 0.155438 | -2.013210 |
| C | -4.698446 | -1.801697 | -1.622354 |
| C | -5.276152 | -0.282512 | -3.409113 |
| C | -4.168425 | 0.494417 | -3.083828 |
| C | -3.579207 | -1.028450 | -1.282884 |
| H | -4.900462 | -2.700739 | -1.033836 |
| H | -5.915968 | 0.002716 | -4.247907 |
| H | -3.933906 | 1.381198 | -3.679023 |
| N | -2.243547 | 0.991031 | -1.669850 |
| C | -2.298013 | 2.329159 | -1.672828 |
| H | -3.219021 | 2.756012 | -2.080044 |
| C | -1.073215 | 3.117270 | -1.903872 |
| C | 1.205586 | 4.644034 | -2.477571 |
| C | -1.194604 | 4.440870 | -2.352770 |
| C | 0.207800 | 2.563605 | -1.756918 |
| C | 1.334716 | 3.322430 | -2.049259 |
| C | -0.062700 | 5.204191 | -2.626244 |
| H | -2.187265 | 4.874389 | -2.499015 |
| H | 0.346146 | 1.534252 | -1.420664 |
| H | 2.322807 | 2.872452 | -1.927772 |
| H | -0.170906 | 6.237965 | -2.964444 |
| H | 2.095120 | 5.243105 | -2.691766 |
| O | -2.850231 | -1.420859 | -0.234997 |
| H | -1.929408 | -1.040323 | -0.180019 |
| C | 3.460210 | 2.541190 | 0.810959 |
| C | -2.812876 | 3.096027 | 0.371479 |
| C | -3.917619 | 2.249667 | 0.396489 |
| O | -3.863598 | 1.025807 | 0.817691 |
| Si | -4.054979 | 0.191122 | 2.338655 |
| C | -2.473962 | -0.628654 | 2.852627 |
| C | -5.414985 | -1.051168 | 2.039615 |
| C | -4.567698 | 1.557446 | 3.516828 |
| O | -5.050076 | 2.654093 | -0.162862 |
| C | -6.127300 | 1.736878 | -0.292011 |
| H | -2.255816 | -1.484107 | 2.193306 |
| H | -2.606483 | -1.018227 | 3.879898 |
| H | -1.590832 | 0.032763 | 2.846466 |
| H | -5.455537 | -1.780287 | 2.868540 |
| H | -5.210555 | -1.618398 | 1.116186 |
| H | -6.411511 | -0.587063 | 1.945452 |
| H | -5.468561 | 2.090801 | 3.163371 |
| H | -3.757453 | 2.297403 | 3.643878 |
| H | -4.796724 | 1.140037 | 4.513889 |
| H | -6.565148 | 1.513029 | 0.694673 |
| H | -5.797931 | 0.803271 | -0.775560 |
| H | -6.873116 | 2.244843 | -0.917518 |
| C | -0.373214 | -3.960319 | 0.046995 |
| C | -1.369687 | -4.268020 | -0.891349 |
| C | -2.682019 | -4.495682 | -0.498970 |
| C | -2.999245 | -4.402412 | 0.850638 |
| C | -2.030827 | -4.136581 | 1.812985 |
| C | -0.721451 | -3.916325 | 1.406697 |
| H | -1.122899 | -4.286777 | -1.955763 |
| H | -3.461704 | -4.706738 | -1.230950 |
| N | -4.397803 | -4.529701 | 1.269737 |
| H | -2.312886 | -4.086218 | 2.864974 |
| H | 0.038144 | -3.690655 | 2.155607 |
| C | 2.251320 | 2.885003 | 1.432666 |
| C | 1.752940 | 4.178752 | 1.327077 |
| C | 2.456838 | 5.120524 | 0.586076 |
| C | 3.680249 | 4.822879 | -0.003912 |
| C | 4.177400 | 3.530062 | 0.119422 |
| H | 1.684321 | 2.127269 | 1.982422 |
| H | 0.812183 | 4.462683 | 1.798363 |
| N | 1.859005 | 6.444477 | 0.364382 |
| H | 4.210697 | 5.588537 | -0.571125 |
| H | 5.124281 | 3.269689 | -0.361906 |
| O | -5.244728 | -4.612524 | 0.401221 |
| O | -4.637096 | -4.530031 | 2.458029 |
| O | 0.788678 | 6.676271 | 0.884893 |
| O | 2.461445 | 7.221835 | -0.346005 |
| C | 2.864892 | -4.165605 | -1.941555 |
| C | 3.612838 | -3.078482 | -1.405927 |
| C | 3.405429 | -4.927159 | -3.014329 |
| C | 4.623978 | -4.608678 | -3.560230 |
| H | 2.824219 | -5.767810 | -3.405650 |
| H | 5.028819 | -5.196923 | -4.388385 |
| C | 4.859860 | -2.757918 | -2.012178 |
| H | 5.429067 | -1.902043 | -1.644742 |
| C | 5.350144 | -3.501965 | -3.058529 |
| H | 6.308768 | -3.232906 | -3.511014 |
| C | 5.118361 | -1.456638 | 0.927874 |
| C | 5.860235 | -0.343536 | 1.413923 |
| C | 5.685361 | -2.754779 | 1.066456 |
| C | 6.929155 | -2.927465 | 1.624589 |
| H | 5.115533 | -3.625107 | 0.734774 |
| H | 7.340796 | -3.935448 | 1.727516 |
| C | 7.149747 | -0.551437 | 1.976212 |
| C | 7.678539 | -1.814377 | 2.075979 |
| H | 7.709989 | 0.315900 | 2.338723 |
| H | 8.668862 | -1.965225 | 2.514499 |
| C | -3.045527 | 4.577290 | 0.206063 |
| H | -2.096565 | 5.095793 | -0.005887 |
| H | -3.766721 | 4.807270 | -0.595241 |
| H | -3.447338 | 5.007956 | 1.142779 |
| C | -1.601624 | 2.668180 | 1.151018 |
| H | -1.695302 | 2.897201 | 2.229791 |
| H | -1.406339 | 1.591197 | 1.056426 |
| H | -0.709932 | 3.197730 | 0.780703 |
| Charge: | 0 |
| Multiplicity: | 1 |