| Title: | Mannich_S_initial_TS368_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490080 |
| 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_S_initial_TS368_1 | |||
| C | -2.852724 | -3.312132 | 0.017440 |
| H | -3.425846 | -5.148891 | 0.951883 |
| C | -3.731105 | -4.133032 | 0.681835 |
| C | -4.523018 | -1.504046 | 0.017867 |
| C | -3.277642 | -1.994915 | -0.331543 |
| C | -3.946865 | 0.894880 | 0.038526 |
| C | -4.838994 | -0.093882 | -0.342670 |
| C | -5.261665 | 2.612263 | -1.016585 |
| C | -4.133495 | 2.264434 | -0.311566 |
| H | -5.433515 | 3.660972 | -1.278405 |
| O | -2.830716 | 0.558207 | 0.742069 |
| O | -2.402225 | -1.185729 | -0.987023 |
| P | -1.539126 | -0.083322 | -0.081352 |
| O | -0.931192 | 0.893793 | -1.022028 |
| O | -0.747854 | -0.834739 | 0.957530 |
| H | 4.203699 | -2.032331 | 0.567904 |
| H | 1.578039 | 0.667502 | 4.937677 |
| C | 2.176892 | 0.324342 | 4.089249 |
| C | 3.682053 | -0.549355 | 1.918968 |
| C | 1.547762 | -0.316388 | 3.028753 |
| C | 3.557553 | 0.539360 | 4.077564 |
| C | 4.306059 | 0.085663 | 2.996017 |
| C | 2.289871 | -0.754592 | 1.920431 |
| H | 0.465198 | -0.461896 | 3.011170 |
| H | 4.052710 | 1.035469 | 4.915852 |
| H | 5.393977 | 0.199508 | 2.996374 |
| N | 4.444985 | -1.077868 | 0.843003 |
| C | 5.501209 | -0.479586 | 0.294038 |
| H | 5.741746 | 0.497493 | 0.721965 |
| C | 6.630743 | -1.258231 | -0.238969 |
| C | 8.859565 | -2.665382 | -1.190272 |
| C | 7.896082 | -0.653669 | -0.271740 |
| C | 6.496283 | -2.584565 | -0.678052 |
| C | 7.605415 | -3.277124 | -1.153911 |
| C | 9.004284 | -1.352393 | -0.743027 |
| H | 8.012907 | 0.373127 | 0.085924 |
| H | 5.526852 | -3.089268 | -0.667244 |
| H | 7.486242 | -4.307559 | -1.498842 |
| H | 9.985374 | -0.870110 | -0.756793 |
| H | 9.727736 | -3.216451 | -1.562550 |
| O | 1.740295 | -1.360831 | 0.873342 |
| H | 0.731681 | -1.214806 | 0.867119 |
| C | -3.085084 | 3.263181 | 0.014368 |
| C | 4.984803 | 0.548912 | -1.712073 |
| C | 3.888497 | 1.137875 | -1.080362 |
| O | 4.041919 | 2.261001 | -0.428223 |
| Si | 2.722476 | 3.355117 | -0.023505 |
| C | 1.636579 | 3.514642 | -1.539227 |
| C | 3.663468 | 4.921176 | 0.361876 |
| C | 1.801890 | 2.708564 | 1.454621 |
| O | 2.680278 | 0.644528 | -0.942482 |
| C | 1.971487 | -0.131491 | -1.908252 |
| H | 2.214080 | 3.397373 | -2.474305 |
| H | 1.188539 | 4.524196 | -1.556125 |
| H | 0.818782 | 2.770712 | -1.520944 |
| H | 2.958266 | 5.725896 | 0.636930 |
| H | 4.250512 | 5.264189 | -0.507939 |
| H | 4.354878 | 4.771377 | 1.209768 |
| H | 1.235936 | 3.533663 | 1.922023 |
| H | 1.096383 | 1.912038 | 1.165128 |
| H | 2.496952 | 2.309759 | 2.213044 |
| H | 2.163381 | -1.200421 | -1.750046 |
| H | 2.261298 | 0.173400 | -2.924946 |
| H | 0.909863 | 0.099658 | -1.730594 |
| C | -1.437831 | -3.681428 | -0.232004 |
| C | -0.627956 | -4.056045 | 0.848550 |
| C | 0.746679 | -4.172653 | 0.700037 |
| C | 1.300214 | -3.932602 | -0.554193 |
| C | 0.512066 | -3.653356 | -1.669450 |
| C | -0.858606 | -3.528362 | -1.499961 |
| H | -1.073349 | -4.159626 | 1.840793 |
| H | 1.395623 | -4.373273 | 1.552281 |
| N | 2.743720 | -3.831455 | -0.681201 |
| H | 0.979374 | -3.489455 | -2.640876 |
| H | -1.483769 | -3.250821 | -2.350308 |
| C | -2.552009 | 3.377496 | 1.306629 |
| C | -1.533497 | 4.281037 | 1.576611 |
| C | -1.042815 | 5.069574 | 0.538404 |
| C | -1.569175 | 5.000463 | -0.747471 |
| C | -2.588762 | 4.092140 | -1.000332 |
| H | -2.928938 | 2.737459 | 2.105917 |
| H | -1.107457 | 4.371846 | 2.576148 |
| N | 0.084054 | 5.969202 | 0.796887 |
| H | -1.162668 | 5.633104 | -1.536859 |
| H | -2.980064 | 3.990978 | -2.015519 |
| O | 3.213939 | -3.607463 | -1.779924 |
| O | 3.423514 | -3.931028 | 0.326859 |
| O | 0.522707 | 6.614040 | -0.134691 |
| O | 0.538791 | 6.004031 | 1.922445 |
| C | -5.020688 | -3.680178 | 1.065865 |
| C | -5.412313 | -2.341586 | 0.768852 |
| C | -5.907207 | -4.524087 | 1.790063 |
| C | -7.120007 | -4.058622 | 2.234219 |
| H | -5.597686 | -5.552911 | 1.998720 |
| H | -7.791842 | -4.714863 | 2.794466 |
| C | -6.661537 | -1.881464 | 1.272651 |
| C | -7.491425 | -2.716175 | 1.982061 |
| H | -6.958054 | -0.845495 | 1.097033 |
| H | -8.444976 | -2.337236 | 2.360660 |
| C | -5.976158 | 0.266175 | -1.138471 |
| C | -6.202139 | 1.639817 | -1.443492 |
| C | -6.875082 | -0.696540 | -1.678629 |
| C | -7.959683 | -0.311594 | -2.429671 |
| H | -6.692458 | -1.757654 | -1.498411 |
| H | -8.633856 | -1.071277 | -2.835398 |
| C | -7.341209 | 2.008794 | -2.211166 |
| C | -8.207687 | 1.057672 | -2.689812 |
| H | -7.507885 | 3.069207 | -2.424495 |
| H | -9.077965 | 1.351809 | -3.283108 |
| C | 4.861102 | -0.634270 | -2.642390 |
| H | 5.861718 | -1.059230 | -2.823853 |
| H | 4.236833 | -1.447880 | -2.245395 |
| H | 4.457817 | -0.343341 | -3.630088 |
| C | 6.156945 | 1.462170 | -1.990461 |
| H | 5.956072 | 2.098389 | -2.874102 |
| H | 6.373488 | 2.136525 | -1.146899 |
| H | 7.060477 | 0.871739 | -2.215157 |
| Charge: | 0 |
| Multiplicity: | 1 |