| Title: | Mannich_R_initial_TS224_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490354 |
| 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_TS224_0 | |||
| C | 3.141972 | 2.668728 | 0.588392 |
| H | 4.194343 | 4.339279 | 1.414075 |
| C | 4.202780 | 3.261036 | 1.226902 |
| C | 4.261413 | 0.467658 | 0.740730 |
| C | 3.197565 | 1.263846 | 0.360878 |
| C | 3.056854 | -1.697767 | 0.728655 |
| C | 4.192412 | -0.981786 | 0.386095 |
| C | 3.776679 | -3.637023 | -0.499165 |
| C | 2.803356 | -3.015051 | 0.243492 |
| H | 3.604377 | -4.649089 | -0.878236 |
| O | 2.100740 | -1.119073 | 1.510723 |
| O | 2.101317 | 0.683059 | -0.204337 |
| P | 1.052492 | -0.021787 | 0.863230 |
| O | 0.046933 | -0.717295 | -0.032591 |
| O | 0.590915 | 0.884685 | 1.941539 |
| H | -1.028214 | 0.386839 | -0.891211 |
| H | 0.204069 | 0.467685 | -6.631666 |
| C | -0.167982 | 0.530705 | -5.605123 |
| C | -1.111169 | 0.657252 | -2.971563 |
| C | 0.229883 | -0.417367 | -4.670380 |
| C | -1.023509 | 1.566819 | -5.227458 |
| C | -1.475437 | 1.628594 | -3.913722 |
| C | -0.223185 | -0.378780 | -3.343994 |
| H | 0.906081 | -1.232216 | -4.940553 |
| H | -1.323752 | 2.335525 | -5.943970 |
| H | -2.107414 | 2.462024 | -3.592754 |
| N | -1.627931 | 0.741863 | -1.654970 |
| C | -2.892356 | 1.084692 | -1.374450 |
| H | -3.489353 | 1.369746 | -2.245416 |
| C | -3.222188 | 1.812623 | -0.131806 |
| C | -3.932394 | 3.191472 | 2.202651 |
| C | -4.434606 | 2.513002 | -0.058785 |
| C | -2.355139 | 1.838485 | 0.966170 |
| C | -2.715210 | 2.516237 | 2.128344 |
| C | -4.787123 | 3.198729 | 1.098873 |
| H | -5.094776 | 2.545931 | -0.929825 |
| H | -1.379415 | 1.346501 | 0.956107 |
| H | -2.014346 | 2.520676 | 2.967746 |
| H | -5.724940 | 3.759842 | 1.132824 |
| H | -4.205316 | 3.738424 | 3.109653 |
| O | 0.174074 | -1.364865 | -2.532312 |
| H | 0.144070 | -1.146738 | -1.556606 |
| C | 1.436885 | -3.581707 | 0.404537 |
| C | -4.034607 | -0.782355 | -1.282818 |
| C | -3.865201 | -0.919029 | 0.098555 |
| O | -4.713524 | -0.454188 | 0.969219 |
| Si | -6.101694 | -1.078070 | 1.786869 |
| C | -5.685336 | -0.965227 | 3.602800 |
| C | -6.329676 | -2.826164 | 1.175935 |
| C | -7.502250 | 0.074032 | 1.342618 |
| O | -2.735742 | -1.404660 | 0.551309 |
| C | -2.416948 | -1.343747 | 1.941391 |
| H | -5.357871 | 0.058412 | 3.857825 |
| H | -4.878370 | -1.664734 | 3.879795 |
| H | -6.568176 | -1.205018 | 4.222322 |
| H | -6.568235 | -2.846094 | 0.097891 |
| H | -7.162053 | -3.317090 | 1.712183 |
| H | -5.423134 | -3.439461 | 1.332380 |
| H | -7.200144 | 1.121738 | 1.519379 |
| H | -8.392018 | -0.134232 | 1.963775 |
| H | -7.796784 | -0.025811 | 0.284153 |
| H | -2.871831 | -2.205442 | 2.455188 |
| H | -2.761935 | -0.398634 | 2.382102 |
| H | -1.323649 | -1.400384 | 1.982146 |
| C | 1.895570 | 3.373370 | 0.183447 |
| C | 1.118568 | 4.047048 | 1.133290 |
| C | -0.133654 | 4.553247 | 0.798956 |
| C | -0.607450 | 4.364870 | -0.495186 |
| C | 0.157347 | 3.736607 | -1.473097 |
| C | 1.411442 | 3.252692 | -1.127892 |
| H | 1.471811 | 4.114716 | 2.164960 |
| H | -0.766279 | 5.045091 | 1.538367 |
| N | -1.970384 | 4.796082 | -0.827614 |
| H | -0.235475 | 3.609773 | -2.482117 |
| H | 2.005507 | 2.729355 | -1.879947 |
| C | 0.680606 | -3.830444 | -0.747865 |
| C | -0.665788 | -4.163736 | -0.661087 |
| C | -1.244145 | -4.269864 | 0.598262 |
| C | -0.500729 | -4.101187 | 1.765491 |
| C | 0.838440 | -3.749373 | 1.661295 |
| H | 1.126334 | -3.665675 | -1.731072 |
| H | -1.274507 | -4.289998 | -1.556487 |
| N | -2.688726 | -4.490300 | 0.698407 |
| H | -0.982648 | -4.211155 | 2.737378 |
| H | 1.420475 | -3.564943 | 2.566581 |
| O | -2.567259 | 5.468094 | -0.016644 |
| O | -2.430067 | 4.446193 | -1.898373 |
| O | -3.321057 | -4.637619 | -0.324302 |
| O | -3.187819 | -4.489698 | 1.810299 |
| C | 5.310201 | 2.491910 | 1.681649 |
| C | 5.337481 | 1.081864 | 1.461547 |
| C | 6.382335 | 3.104107 | 2.387015 |
| C | 7.423304 | 2.356661 | 2.881059 |
| H | 6.357226 | 4.187476 | 2.539927 |
| H | 8.238669 | 2.840014 | 3.426448 |
| C | 6.416118 | 0.333612 | 2.008797 |
| H | 6.427003 | -0.751382 | 1.882117 |
| C | 7.430984 | 0.953345 | 2.698149 |
| H | 8.247811 | 0.356460 | 3.113678 |
| C | 5.179996 | -1.618061 | -0.439665 |
| C | 4.986046 | -2.974650 | -0.836203 |
| C | 6.333192 | -0.939988 | -0.927333 |
| C | 7.263820 | -1.587650 | -1.704112 |
| H | 6.476777 | 0.114298 | -0.685297 |
| H | 8.140385 | -1.041851 | -2.064558 |
| C | 5.972956 | -3.621371 | -1.630046 |
| C | 7.094077 | -2.949459 | -2.049362 |
| H | 5.813802 | -4.666421 | -1.913244 |
| H | 7.844758 | -3.455575 | -2.662689 |
| C | -3.206466 | -1.666161 | -2.180816 |
| H | -3.631792 | -2.686563 | -2.206639 |
| H | -3.196722 | -1.273720 | -3.211414 |
| H | -2.166573 | -1.750716 | -1.834375 |
| C | -5.405549 | -0.405479 | -1.787789 |
| H | -6.078967 | -1.283481 | -1.824515 |
| H | -5.884190 | 0.361110 | -1.158650 |
| H | -5.338816 | -0.013548 | -2.817794 |
| Charge: | 0 |
| Multiplicity: | 1 |