| Title: | Mannich_R_initial_TS223_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490353 |
| 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_TS223_0 | |||
| C | -2.609838 | 2.770732 | -0.860108 |
| H | -3.595132 | 4.413887 | -1.812296 |
| C | -3.669350 | 3.369291 | -1.494553 |
| C | -3.909543 | 0.687142 | -0.617232 |
| C | -2.748009 | 1.414760 | -0.453055 |
| C | -2.946555 | -1.588141 | -0.410768 |
| C | -3.946092 | -0.696580 | -0.061676 |
| C | -3.807008 | -3.287311 | 1.060597 |
| C | -2.847084 | -2.890177 | 0.161383 |
| H | -3.755924 | -4.287793 | 1.501214 |
| O | -1.999514 | -1.229770 | -1.321686 |
| O | -1.648973 | 0.808874 | 0.081167 |
| P | -0.798500 | -0.158522 | -0.961245 |
| O | 0.238684 | -0.792210 | -0.044916 |
| O | -0.395869 | 0.515857 | -2.215594 |
| H | 1.333642 | 0.459072 | 0.757987 |
| H | 0.302414 | 1.077914 | 6.489146 |
| C | 0.628442 | 1.071379 | 5.445366 |
| C | 1.459470 | 1.017961 | 2.768765 |
| C | 0.216352 | 0.049400 | 4.601272 |
| C | 1.440228 | 2.094253 | 4.951892 |
| C | 1.837867 | 2.064246 | 3.620990 |
| C | 0.610026 | -0.003293 | 3.255569 |
| H | -0.431825 | -0.755031 | 4.957351 |
| H | 1.754364 | 2.920772 | 5.594068 |
| H | 2.448109 | 2.882795 | 3.230373 |
| N | 1.911638 | 0.992496 | 1.424794 |
| C | 3.046672 | 1.541133 | 0.986160 |
| H | 3.576872 | 2.167058 | 1.703902 |
| C | 3.223163 | 1.913296 | -0.424343 |
| C | 3.481167 | 2.812680 | -3.064662 |
| C | 4.132703 | 2.934082 | -0.743204 |
| C | 2.459380 | 1.341530 | -1.447170 |
| C | 2.575609 | 1.797887 | -2.755760 |
| C | 4.262393 | 3.378872 | -2.054702 |
| H | 4.708531 | 3.418319 | 0.049826 |
| H | 1.741790 | 0.550540 | -1.240979 |
| H | 1.926491 | 1.361866 | -3.519052 |
| H | 4.956552 | 4.191614 | -2.282443 |
| H | 3.569219 | 3.177481 | -4.092266 |
| O | 0.175986 | -1.050303 | 2.544438 |
| H | 0.162694 | -0.933458 | 1.554131 |
| C | -1.667907 | -3.733261 | -0.158557 |
| C | 4.806804 | 0.115406 | 1.326675 |
| C | 4.025287 | -0.921515 | 0.832093 |
| O | 3.914399 | -1.181836 | -0.430349 |
| Si | 4.104533 | -2.043289 | -1.902619 |
| C | 2.382558 | -2.268015 | -2.575412 |
| C | 4.974848 | -3.649491 | -1.508243 |
| C | 5.169941 | -0.952479 | -2.981455 |
| O | 3.244005 | -1.566659 | 1.673189 |
| C | 2.424802 | -2.639254 | 1.219524 |
| H | 1.721629 | -2.735395 | -1.827383 |
| H | 2.403713 | -2.921047 | -3.466580 |
| H | 1.917026 | -1.307249 | -2.855071 |
| H | 5.935612 | -3.458279 | -0.997286 |
| H | 5.197670 | -4.184063 | -2.449576 |
| H | 4.382950 | -4.339951 | -0.883593 |
| H | 4.740856 | 0.061670 | -3.059637 |
| H | 5.241960 | -1.372900 | -4.001187 |
| H | 6.194540 | -0.866368 | -2.579127 |
| H | 3.048972 | -3.475187 | 0.862234 |
| H | 1.729722 | -2.296382 | 0.439406 |
| H | 1.850151 | -2.948597 | 2.099709 |
| C | -1.325992 | 3.457005 | -0.559573 |
| C | -0.530335 | 4.000389 | -1.574239 |
| C | 0.691399 | 4.598512 | -1.275555 |
| C | 1.114538 | 4.624663 | 0.048945 |
| C | 0.347396 | 4.089426 | 1.079844 |
| C | -0.873543 | 3.512384 | 0.767590 |
| H | -0.855341 | 3.917258 | -2.613957 |
| H | 1.330270 | 5.012538 | -2.056652 |
| N | 2.416734 | 5.208183 | 0.373932 |
| H | 0.704683 | 4.125083 | 2.109112 |
| H | -1.480862 | 3.079871 | 1.565879 |
| C | -0.876017 | -4.235696 | 0.882504 |
| C | 0.295770 | -4.933773 | 0.612760 |
| C | 0.673453 | -5.115193 | -0.713264 |
| C | -0.120290 | -4.677533 | -1.770828 |
| C | -1.289389 | -3.986948 | -1.485730 |
| H | -1.151523 | -4.022982 | 1.918569 |
| H | 0.938559 | -5.299404 | 1.414132 |
| N | 1.980485 | -5.711884 | -1.006691 |
| H | 0.200919 | -4.850708 | -2.798107 |
| H | -1.902800 | -3.608130 | -2.304755 |
| O | 2.934446 | 5.938918 | -0.439773 |
| O | 2.916884 | 4.910807 | 1.444393 |
| O | 2.697617 | -5.992096 | -0.065159 |
| O | 2.290768 | -5.858393 | -2.168874 |
| C | -4.869167 | 2.651735 | -1.757976 |
| C | -4.995373 | 1.297180 | -1.327945 |
| C | -5.945371 | 3.260388 | -2.459705 |
| C | -7.088849 | 2.556805 | -2.749328 |
| H | -5.841664 | 4.303084 | -2.775341 |
| H | -7.907259 | 3.035291 | -3.294365 |
| C | -6.182792 | 0.589920 | -1.663220 |
| H | -6.276656 | -0.458831 | -1.372540 |
| C | -7.201012 | 1.202675 | -2.353978 |
| H | -8.102763 | 0.637151 | -2.605232 |
| C | -4.910572 | -1.095781 | 0.924006 |
| C | -4.855189 | -2.417214 | 1.456864 |
| C | -5.904263 | -0.212046 | 1.432263 |
| C | -6.816846 | -0.633375 | 2.369563 |
| H | -5.935166 | 0.819559 | 1.077542 |
| H | -7.568499 | 0.066939 | 2.744636 |
| C | -5.821326 | -2.828113 | 2.416115 |
| C | -6.787985 | -1.960616 | 2.860091 |
| H | -5.771857 | -3.850128 | 2.804254 |
| H | -7.523698 | -2.285281 | 3.601076 |
| C | 4.969322 | 0.255048 | 2.821327 |
| H | 5.783643 | -0.396668 | 3.193098 |
| H | 5.243817 | 1.292219 | 3.084436 |
| H | 4.051408 | -0.007124 | 3.368400 |
| C | 5.936749 | 0.635315 | 0.479067 |
| H | 6.851059 | 0.030354 | 0.638758 |
| H | 5.698352 | 0.622634 | -0.594671 |
| H | 6.189239 | 1.673033 | 0.756872 |
| Charge: | 0 |
| Multiplicity: | 1 |