| Title: | Mannich_R_initial_TS199_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490340 |
| 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_TS199_2 | |||
| C | -3.636754 | 0.687121 | -0.287882 |
| H | -5.137707 | 0.601020 | 1.236998 |
| C | -4.227220 | 1.095469 | 0.886263 |
| C | -1.963542 | 2.485328 | -0.047534 |
| C | -2.471819 | 1.390875 | -0.721593 |
| C | 0.390134 | 2.489071 | -0.823908 |
| C | -0.769314 | 3.199562 | -0.579006 |
| C | 1.650237 | 4.493793 | -1.238324 |
| C | 1.628406 | 3.125523 | -1.120956 |
| H | 2.594424 | 5.002783 | -1.455328 |
| O | 0.402624 | 1.141318 | -0.686491 |
| O | -1.830012 | 0.949670 | -1.843792 |
| P | -0.436595 | 0.088974 | -1.664519 |
| O | 0.187349 | -0.105820 | -2.989489 |
| O | -0.644319 | -1.061558 | -0.684415 |
| H | 0.994909 | -0.936727 | 0.260995 |
| H | 0.681799 | 2.792499 | 4.721877 |
| C | 0.906816 | 2.055734 | 3.945821 |
| C | 1.451571 | 0.159058 | 1.959522 |
| C | -0.133121 | 1.371379 | 3.326490 |
| C | 2.225812 | 1.816268 | 3.559171 |
| C | 2.486254 | 0.881381 | 2.561985 |
| C | 0.113089 | 0.427706 | 2.323236 |
| H | -1.175501 | 1.555607 | 3.598434 |
| H | 3.051048 | 2.366611 | 4.018334 |
| H | 3.514152 | 0.717910 | 2.227000 |
| N | 1.726679 | -0.806029 | 0.967311 |
| C | 2.786993 | -1.628510 | 0.929250 |
| H | 3.578799 | -1.383690 | 1.642268 |
| C | 3.266787 | -2.153265 | -0.367180 |
| C | 4.284475 | -3.100585 | -2.799597 |
| C | 4.628514 | -2.460813 | -0.499613 |
| C | 2.423652 | -2.311382 | -1.474118 |
| C | 2.932094 | -2.780237 | -2.682065 |
| C | 5.134897 | -2.935679 | -1.705637 |
| H | 5.308586 | -2.298703 | 0.341571 |
| H | 1.364797 | -2.051071 | -1.425105 |
| H | 2.260699 | -2.869381 | -3.539929 |
| H | 6.203083 | -3.145045 | -1.800123 |
| H | 4.684555 | -3.457978 | -3.752426 |
| O | -0.948882 | -0.215550 | 1.812902 |
| H | -0.828619 | -0.576326 | 0.890174 |
| C | 2.866698 | 2.309078 | -1.231848 |
| C | 2.420762 | -3.394035 | 2.082631 |
| C | 1.159311 | -3.573486 | 1.502433 |
| O | 0.118172 | -2.909538 | 1.896915 |
| Si | -1.167380 | -3.209930 | 3.030131 |
| C | -0.899967 | -2.192578 | 4.568293 |
| C | -1.009671 | -5.041135 | 3.406309 |
| C | -2.741502 | -2.785676 | 2.137390 |
| O | 1.047998 | -4.302903 | 0.417097 |
| C | -0.164026 | -4.272930 | -0.342963 |
| H | -0.048776 | -2.557489 | 5.166942 |
| H | -1.806252 | -2.254223 | 5.198912 |
| H | -0.730437 | -1.130714 | 4.325256 |
| H | -1.780807 | -5.349796 | 4.135204 |
| H | -0.024245 | -5.274767 | 3.848679 |
| H | -1.135955 | -5.666690 | 2.505084 |
| H | -2.794604 | -1.693570 | 1.996572 |
| H | -3.619144 | -3.116059 | 2.722391 |
| H | -2.787310 | -3.262493 | 1.143848 |
| H | 0.085227 | -4.755461 | -1.296850 |
| H | -0.500903 | -3.236038 | -0.509464 |
| H | -0.943551 | -4.857819 | 0.172990 |
| C | -4.194517 | -0.451225 | -1.065254 |
| C | -4.756783 | -1.547751 | -0.392768 |
| C | -5.303097 | -2.621069 | -1.085314 |
| C | -5.291507 | -2.592900 | -2.475250 |
| C | -4.757847 | -1.517641 | -3.177917 |
| C | -4.211681 | -0.453235 | -2.470175 |
| H | -4.748444 | -1.575873 | 0.698120 |
| H | -5.729407 | -3.479326 | -0.564754 |
| N | -5.856322 | -3.730662 | -3.217666 |
| H | -4.772668 | -1.523960 | -4.268368 |
| H | -3.786800 | 0.386454 | -3.020194 |
| C | 3.003345 | 1.330125 | -2.226501 |
| C | 4.182426 | 0.602109 | -2.338036 |
| C | 5.200213 | 0.826207 | -1.416988 |
| C | 5.080804 | 1.764439 | -0.397268 |
| C | 3.913377 | 2.517568 | -0.323481 |
| H | 2.174752 | 1.120189 | -2.908824 |
| H | 4.308643 | -0.152716 | -3.115386 |
| N | 6.432465 | 0.038910 | -1.511055 |
| H | 5.896013 | 1.899333 | 0.315391 |
| H | 3.797500 | 3.265585 | 0.465510 |
| O | -6.276704 | -4.667826 | -2.572559 |
| O | -5.866041 | -3.663960 | -4.427076 |
| O | 6.718184 | -0.437018 | -2.587728 |
| O | 7.089261 | -0.098761 | -0.498069 |
| C | -3.693638 | 2.148780 | 1.670721 |
| C | -2.548814 | 2.856723 | 1.209305 |
| C | -4.275643 | 2.495480 | 2.921005 |
| C | -3.735745 | 3.490393 | 3.698606 |
| H | -5.161183 | 1.947330 | 3.257300 |
| H | -4.188846 | 3.746844 | 4.660311 |
| C | -2.003050 | 3.869259 | 2.046792 |
| H | -1.096697 | 4.390743 | 1.736338 |
| C | -2.581121 | 4.177942 | 3.254778 |
| H | -2.137080 | 4.955108 | 3.883281 |
| C | -0.766209 | 4.615238 | -0.810478 |
| C | 0.461770 | 5.264231 | -1.128373 |
| C | -1.949645 | 5.402773 | -0.754117 |
| C | -1.908677 | 6.759035 | -0.972928 |
| H | -2.904659 | 4.915567 | -0.545328 |
| H | -2.832908 | 7.342393 | -0.932794 |
| C | 0.474192 | 6.670239 | -1.338397 |
| C | -0.682659 | 7.405914 | -1.258772 |
| H | 1.425549 | 7.156177 | -1.575895 |
| H | -0.662316 | 8.486136 | -1.427659 |
| C | 3.505714 | -4.388829 | 1.750923 |
| H | 3.465840 | -4.718555 | 0.703088 |
| H | 4.501562 | -3.953440 | 1.939268 |
| H | 3.413856 | -5.281922 | 2.398210 |
| C | 2.469201 | -2.812936 | 3.478614 |
| H | 3.490714 | -2.465122 | 3.710683 |
| H | 1.788056 | -1.957113 | 3.601427 |
| H | 2.210507 | -3.574477 | 4.239494 |
| Charge: | 0 |
| Multiplicity: | 1 |