| Title: | Mannich_R_initial_TS259_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490366 |
| 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_TS259_0 | |||
| C | -2.772139 | 2.811770 | -0.257974 |
| H | -3.933152 | 4.547857 | -0.725659 |
| C | -3.925628 | 3.457308 | -0.633964 |
| C | -3.971618 | 0.657764 | -0.268507 |
| C | -2.812770 | 1.393897 | -0.126925 |
| C | -2.969928 | -1.620728 | -0.432407 |
| C | -3.930728 | -0.782834 | 0.111383 |
| C | -3.685758 | -3.463998 | 0.943200 |
| C | -2.808187 | -2.969101 | 0.006524 |
| H | -3.597473 | -4.505645 | 1.266422 |
| O | -2.142731 | -1.180309 | -1.419694 |
| O | -1.639404 | 0.738862 | 0.114757 |
| P | -0.996814 | -0.009345 | -1.221535 |
| O | 0.293290 | -0.623299 | -0.699940 |
| O | -0.980746 | 0.863065 | -2.415207 |
| H | 1.448816 | 0.562156 | 0.039271 |
| H | 2.126557 | -0.565253 | 5.761046 |
| C | 2.124532 | -0.239459 | 4.717145 |
| C | 2.112297 | 0.564748 | 2.023443 |
| C | 1.588729 | -1.065160 | 3.737306 |
| C | 2.640727 | 1.007864 | 4.363386 |
| C | 2.618084 | 1.400951 | 3.029890 |
| C | 1.560401 | -0.691032 | 2.383701 |
| H | 1.164750 | -2.040825 | 3.987545 |
| H | 3.043883 | 1.684355 | 5.121020 |
| H | 2.995655 | 2.391926 | 2.764681 |
| N | 2.147709 | 0.982914 | 0.670501 |
| C | 3.085329 | 1.798648 | 0.159116 |
| H | 3.742966 | 2.263804 | 0.896161 |
| C | 2.782522 | 2.638593 | -1.016049 |
| C | 2.219707 | 4.327807 | -3.178881 |
| C | 3.507321 | 3.826179 | -1.198932 |
| C | 1.775251 | 2.309640 | -1.930092 |
| C | 1.492406 | 3.150869 | -3.000952 |
| C | 3.227027 | 4.665901 | -2.273133 |
| H | 4.267013 | 4.118141 | -0.469007 |
| H | 1.183428 | 1.399025 | -1.838404 |
| H | 0.682523 | 2.870092 | -3.678934 |
| H | 3.784300 | 5.599137 | -2.387829 |
| H | 1.994568 | 4.992211 | -4.018363 |
| O | 1.054338 | -1.582098 | 1.529446 |
| H | 0.724206 | -1.217347 | 0.652576 |
| C | -1.679842 | -3.810498 | -0.466079 |
| C | 4.787705 | 0.705778 | -0.689075 |
| C | 4.714533 | -0.254071 | 0.322482 |
| O | 3.911207 | -1.265880 | 0.293437 |
| Si | 3.811024 | -2.844469 | -0.447490 |
| C | 3.246930 | -3.952675 | 0.933663 |
| C | 5.565230 | -3.218906 | -0.989601 |
| C | 2.623286 | -2.770530 | -1.874284 |
| O | 5.394101 | -0.051204 | 1.436337 |
| C | 5.239114 | -0.950230 | 2.525961 |
| H | 3.971239 | -3.963354 | 1.766942 |
| H | 3.128650 | -4.988501 | 0.567406 |
| H | 2.275995 | -3.591161 | 1.314528 |
| H | 6.269980 | -3.198899 | -0.139111 |
| H | 5.923518 | -2.505332 | -1.752292 |
| H | 5.608710 | -4.230003 | -1.433954 |
| H | 1.668829 | -2.297386 | -1.578664 |
| H | 2.418730 | -3.794006 | -2.232906 |
| H | 3.038753 | -2.209122 | -2.726747 |
| H | 5.638562 | -1.944023 | 2.263464 |
| H | 4.181099 | -1.037119 | 2.818558 |
| H | 5.825184 | -0.518622 | 3.347388 |
| C | -1.512833 | 3.534255 | 0.049532 |
| C | -1.036979 | 4.557749 | -0.779608 |
| C | 0.141953 | 5.233270 | -0.477708 |
| C | 0.855386 | 4.855581 | 0.654102 |
| C | 0.405242 | 3.850476 | 1.504804 |
| C | -0.780170 | 3.201144 | 1.201207 |
| H | -1.580812 | 4.806695 | -1.694365 |
| H | 0.530025 | 6.020017 | -1.125130 |
| N | 2.134067 | 5.503920 | 0.946688 |
| H | 0.977970 | 3.584111 | 2.393255 |
| H | -1.138693 | 2.413888 | 1.866028 |
| C | -0.919110 | -4.506302 | 0.485371 |
| C | 0.126799 | -5.335978 | 0.102680 |
| C | 0.423161 | -5.448927 | -1.250577 |
| C | -0.306329 | -4.767169 | -2.222041 |
| C | -1.356040 | -3.949126 | -1.824590 |
| H | -1.135599 | -4.372470 | 1.547829 |
| H | 0.722213 | -5.876389 | 0.838494 |
| N | 1.561808 | -6.278017 | -1.660262 |
| H | -0.042130 | -4.878746 | -3.274173 |
| H | -1.931757 | -3.407146 | -2.576273 |
| O | 2.397392 | 6.534777 | 0.369580 |
| O | 2.875289 | 4.955445 | 1.742535 |
| O | 2.146380 | -6.905640 | -0.800373 |
| O | 1.869285 | -6.277702 | -2.834260 |
| C | -5.120717 | 2.739880 | -0.911163 |
| C | -5.151542 | 1.326069 | -0.733008 |
| C | -6.290386 | 3.408599 | -1.365100 |
| C | -7.435317 | 2.708511 | -1.657287 |
| H | -6.258670 | 4.495562 | -1.488163 |
| H | -8.326594 | 3.233231 | -2.012433 |
| C | -6.346316 | 0.628177 | -1.060029 |
| H | -6.370653 | -0.459267 | -0.958210 |
| C | -7.456735 | 1.300813 | -1.511413 |
| H | -8.362714 | 0.743200 | -1.765017 |
| C | -4.786210 | -1.285159 | 1.151735 |
| C | -4.688772 | -2.654563 | 1.530102 |
| C | -5.712344 | -0.466318 | 1.859513 |
| C | -6.527331 | -0.992449 | 2.833077 |
| H | -5.771528 | 0.598928 | 1.632818 |
| H | -7.227507 | -0.338810 | 3.360967 |
| C | -5.555910 | -3.175622 | 2.529769 |
| C | -6.464452 | -2.366801 | 3.164989 |
| H | -5.474642 | -4.234767 | 2.792986 |
| H | -7.124624 | -2.774194 | 3.935675 |
| C | 5.937630 | 1.683759 | -0.638947 |
| H | 6.887803 | 1.186954 | -0.911958 |
| H | 5.776427 | 2.499432 | -1.361555 |
| H | 6.073629 | 2.122571 | 0.362901 |
| C | 4.289183 | 0.311466 | -2.058019 |
| H | 4.257688 | 1.191782 | -2.719064 |
| H | 4.952887 | -0.434713 | -2.534942 |
| H | 3.271409 | -0.107431 | -2.019430 |
| Charge: | 0 |
| Multiplicity: | 1 |