| Title: | Mannich_R_initial_TS189_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490337 |
| 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_TS189_0 | |||
| C | -3.116128 | 2.245687 | -1.099058 |
| H | -4.514402 | 3.652278 | -1.896564 |
| C | -4.331686 | 2.607559 | -1.626663 |
| C | -3.918770 | -0.065216 | -0.817106 |
| C | -2.911927 | 0.881110 | -0.741385 |
| C | -2.570762 | -2.122023 | -0.460732 |
| C | -3.703306 | -1.386968 | -0.162025 |
| C | -3.111527 | -3.804682 | 1.167998 |
| C | -2.228209 | -3.320883 | 0.231577 |
| H | -2.885589 | -4.737357 | 1.693866 |
| O | -1.729515 | -1.685464 | -1.440759 |
| O | -1.690522 | 0.530178 | -0.249474 |
| P | -0.706397 | -0.424322 | -1.183845 |
| O | 0.383358 | -0.824009 | -0.197829 |
| O | -0.363944 | 0.174836 | -2.493702 |
| H | 1.225215 | 0.642108 | 0.416386 |
| H | -1.002236 | 2.501015 | 5.488362 |
| C | -0.470147 | 2.285690 | 4.557505 |
| C | 0.888122 | 1.702051 | 2.180414 |
| C | -0.526012 | 1.009490 | 4.012055 |
| C | 0.249250 | 3.289940 | 3.907426 |
| C | 0.912168 | 2.991577 | 2.723694 |
| C | 0.139824 | 0.687719 | 2.821169 |
| H | -1.093521 | 0.209572 | 4.493727 |
| H | 0.287325 | 4.305098 | 4.310406 |
| H | 1.464558 | 3.777916 | 2.204795 |
| N | 1.599670 | 1.414445 | 0.988906 |
| C | 2.712121 | 2.028269 | 0.583991 |
| H | 3.005120 | 2.907596 | 1.158937 |
| C | 3.088044 | 2.057544 | -0.839218 |
| C | 3.687269 | 2.322493 | -3.564032 |
| C | 3.893954 | 3.113948 | -1.292483 |
| C | 2.592833 | 1.132580 | -1.767451 |
| C | 2.878009 | 1.276334 | -3.122152 |
| C | 4.199682 | 3.239798 | -2.643948 |
| H | 4.249457 | 3.865683 | -0.584217 |
| H | 1.952297 | 0.306996 | -1.456813 |
| H | 2.434800 | 0.572982 | -3.831479 |
| H | 4.820553 | 4.073028 | -2.983916 |
| H | 3.905719 | 2.435622 | -4.629767 |
| O | 0.055768 | -0.581144 | 2.397908 |
| H | 0.152956 | -0.698206 | 1.415192 |
| C | -0.898559 | -3.951471 | 0.035710 |
| C | 4.521324 | 1.083952 | 1.570164 |
| C | 4.055810 | -0.165774 | 1.177761 |
| O | 4.281610 | -0.680450 | 0.012213 |
| Si | 5.018099 | -1.662725 | -1.184784 |
| C | 3.595719 | -2.338376 | -2.184791 |
| C | 5.995567 | -2.984917 | -0.299287 |
| C | 6.123920 | -0.533356 | -2.179988 |
| O | 3.207490 | -0.787575 | 1.968892 |
| C | 2.654115 | -2.042643 | 1.586341 |
| H | 2.741221 | -2.588638 | -1.532510 |
| H | 3.895648 | -3.255556 | -2.721799 |
| H | 3.238247 | -1.600549 | -2.922120 |
| H | 5.357804 | -3.738498 | 0.194802 |
| H | 6.669785 | -2.543634 | 0.456466 |
| H | 6.623540 | -3.525904 | -1.030724 |
| H | 5.564456 | 0.353191 | -2.527802 |
| H | 6.506710 | -1.064704 | -3.070684 |
| H | 6.993581 | -0.190560 | -1.592773 |
| H | 3.449110 | -2.798882 | 1.472347 |
| H | 2.064513 | -1.945097 | 0.662550 |
| H | 1.984749 | -2.317670 | 2.409478 |
| C | -2.052844 | 3.239523 | -0.787934 |
| C | -0.770913 | 3.137454 | -1.348230 |
| C | 0.238032 | 4.006862 | -0.953560 |
| C | -0.049319 | 4.987146 | -0.008353 |
| C | -1.323228 | 5.148038 | 0.525004 |
| C | -2.320901 | 4.262567 | 0.131690 |
| H | -0.554090 | 2.348040 | -2.074306 |
| H | 1.242936 | 3.922505 | -1.369161 |
| N | 1.031785 | 5.845267 | 0.480630 |
| H | -1.510720 | 5.931705 | 1.260162 |
| H | -3.316632 | 4.338766 | 0.576647 |
| C | -0.138575 | -4.275764 | 1.169544 |
| C | 1.146995 | -4.786539 | 1.049529 |
| C | 1.676714 | -4.962815 | -0.224197 |
| C | 0.934320 | -4.694765 | -1.371725 |
| C | -0.351609 | -4.187552 | -1.235099 |
| H | -0.544242 | -4.072234 | 2.163710 |
| H | 1.754062 | -5.011500 | 1.926924 |
| N | 3.073916 | -5.385023 | -0.356195 |
| H | 1.376896 | -4.860805 | -2.354471 |
| H | -0.930930 | -3.947792 | -2.127555 |
| O | 2.174427 | 5.442673 | 0.345803 |
| O | 0.735054 | 6.891262 | 1.011066 |
| O | 3.742461 | -5.440160 | 0.659076 |
| O | 3.495863 | -5.628856 | -1.465266 |
| C | -5.348415 | 1.645296 | -1.870450 |
| C | -5.143698 | 0.293112 | -1.470581 |
| C | -6.567224 | 2.006027 | -2.507445 |
| C | -7.536389 | 1.066363 | -2.760072 |
| H | -6.715323 | 3.049117 | -2.803430 |
| H | -8.467443 | 1.354297 | -3.256134 |
| C | -6.159317 | -0.659149 | -1.761643 |
| H | -6.000802 | -1.704976 | -1.488310 |
| C | -7.322206 | -0.283101 | -2.390118 |
| H | -8.085923 | -1.033833 | -2.611987 |
| C | -4.577213 | -1.856542 | 0.877920 |
| C | -4.297209 | -3.105174 | 1.505452 |
| C | -5.698008 | -1.113663 | 1.346125 |
| C | -6.519440 | -1.611030 | 2.329322 |
| H | -5.903479 | -0.129277 | 0.923637 |
| H | -7.372108 | -1.017525 | 2.671051 |
| C | -5.174359 | -3.601843 | 2.508857 |
| C | -6.268897 | -2.877360 | 2.909302 |
| H | -4.950555 | -4.569882 | 2.967559 |
| H | -6.935099 | -3.264924 | 3.684993 |
| C | 4.299141 | 1.522940 | 2.997991 |
| H | 5.094484 | 1.128554 | 3.659516 |
| H | 4.334371 | 2.624164 | 3.073188 |
| H | 3.331174 | 1.182371 | 3.394366 |
| C | 5.722321 | 1.665905 | 0.874105 |
| H | 6.658165 | 1.298630 | 1.339187 |
| H | 5.750274 | 1.419544 | -0.197259 |
| H | 5.730730 | 2.765647 | 0.968641 |
| Charge: | 0 |
| Multiplicity: | 1 |