| Title: | Mannich_S_initial_TS348_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490072 |
| 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_TS348_0 | |||
| C | -3.945011 | -2.874943 | 0.308516 |
| H | -5.205950 | -4.485709 | 0.936974 |
| C | -5.138776 | -3.419900 | 0.699145 |
| C | -5.004343 | -0.661959 | 0.029518 |
| C | -3.893959 | -1.483128 | 0.001021 |
| C | -3.811384 | 1.519419 | 0.037359 |
| C | -4.843605 | 0.738245 | -0.460942 |
| C | -4.322749 | 3.328092 | -1.471326 |
| C | -3.508337 | 2.810661 | -0.492506 |
| H | -4.122366 | 4.326349 | -1.873106 |
| O | -3.042182 | 1.073261 | 1.059037 |
| O | -2.678412 | -0.967494 | -0.320986 |
| P | -1.911209 | -0.130930 | 0.896079 |
| O | -0.642024 | 0.387650 | 0.268525 |
| O | -1.899050 | -0.880218 | 2.179001 |
| H | 3.438106 | -2.731888 | 0.371413 |
| H | 1.452830 | 0.373758 | 4.784504 |
| C | 1.979980 | -0.066107 | 3.933022 |
| C | 3.292619 | -1.232539 | 1.785111 |
| C | 1.245866 | -0.485214 | 2.827536 |
| C | 3.369654 | -0.206952 | 3.971142 |
| C | 4.019699 | -0.817430 | 2.902077 |
| C | 1.900603 | -1.038074 | 1.717134 |
| H | 0.155169 | -0.400635 | 2.802837 |
| H | 3.939964 | 0.119903 | 4.844343 |
| H | 5.098389 | -0.996369 | 2.938289 |
| N | 3.923812 | -1.893679 | 0.701991 |
| C | 5.049130 | -1.506998 | 0.115555 |
| H | 5.601739 | -0.715686 | 0.630402 |
| C | 5.850300 | -2.464794 | -0.666615 |
| C | 7.461864 | -4.243168 | -2.110678 |
| C | 7.239430 | -2.284586 | -0.720997 |
| C | 5.274563 | -3.555980 | -1.335123 |
| C | 6.080081 | -4.433348 | -2.055624 |
| C | 8.042052 | -3.169046 | -1.436367 |
| H | 7.696406 | -1.442418 | -0.192847 |
| H | 4.196352 | -3.738164 | -1.308536 |
| H | 5.619339 | -5.277103 | -2.576008 |
| H | 9.124686 | -3.019244 | -1.466223 |
| H | 8.088678 | -4.938260 | -2.676383 |
| O | 1.276663 | -1.364696 | 0.581978 |
| H | 0.489608 | -0.746615 | 0.421310 |
| C | -2.264487 | 3.503191 | -0.069377 |
| C | 4.541070 | -0.097407 | -1.602140 |
| C | 4.119795 | 0.886817 | -0.713537 |
| O | 4.949300 | 1.666772 | -0.059228 |
| Si | 5.564416 | 3.271650 | -0.275847 |
| C | 5.248406 | 4.164943 | 1.327278 |
| C | 4.680375 | 3.985598 | -1.757792 |
| C | 7.400640 | 3.072608 | -0.579540 |
| O | 2.839994 | 0.980083 | -0.449295 |
| C | 2.349184 | 1.853847 | 0.561251 |
| H | 5.534987 | 3.532786 | 2.186391 |
| H | 4.195197 | 4.467514 | 1.449613 |
| H | 5.857444 | 5.086130 | 1.368573 |
| H | 5.075582 | 4.992030 | -1.984870 |
| H | 3.599236 | 4.099309 | -1.569034 |
| H | 4.823577 | 3.354604 | -2.653132 |
| H | 7.610934 | 2.592744 | -1.550460 |
| H | 7.894484 | 4.061375 | -0.577900 |
| H | 7.868614 | 2.465188 | 0.215523 |
| H | 2.518040 | 2.899529 | 0.257924 |
| H | 2.844928 | 1.652856 | 1.524756 |
| H | 1.271059 | 1.642408 | 0.623706 |
| C | -2.636746 | -3.577655 | 0.169208 |
| C | -1.777505 | -3.684785 | 1.268606 |
| C | -0.431292 | -3.977355 | 1.081484 |
| C | 0.033403 | -4.178716 | -0.214850 |
| C | -0.820032 | -4.182396 | -1.316624 |
| C | -2.160030 | -3.886282 | -1.112433 |
| H | -2.136480 | -3.411359 | 2.261216 |
| H | 0.268766 | -3.967856 | 1.917027 |
| N | 1.468636 | -4.259927 | -0.447339 |
| H | -0.419288 | -4.349203 | -2.316764 |
| H | -2.832593 | -3.804433 | -1.970169 |
| C | -1.386284 | 3.978301 | -1.054744 |
| C | -0.164729 | 4.545409 | -0.716113 |
| C | 0.176521 | 4.632087 | 0.629926 |
| C | -0.683961 | 4.199410 | 1.636301 |
| C | -1.903555 | 3.640398 | 1.280255 |
| H | -1.646509 | 3.855651 | -2.109069 |
| H | 0.533159 | 4.890170 | -1.479662 |
| N | 1.501344 | 5.133621 | 0.993545 |
| H | -0.384200 | 4.285663 | 2.681144 |
| H | -2.574914 | 3.277733 | 2.059078 |
| O | 1.867614 | -4.296391 | -1.593389 |
| O | 2.212867 | -4.251966 | 0.518966 |
| O | 1.802122 | 5.158188 | 2.167745 |
| O | 2.250721 | 5.467801 | 0.093251 |
| C | -6.299133 | -2.604508 | 0.836725 |
| C | -6.235247 | -1.214701 | 0.518297 |
| C | -7.522036 | -3.151869 | 1.311097 |
| C | -8.630461 | -2.360558 | 1.491773 |
| H | -7.561523 | -4.220786 | 1.542942 |
| H | -9.562965 | -2.794337 | 1.863668 |
| C | -7.393447 | -0.419241 | 0.738921 |
| C | -8.558023 | -0.975613 | 1.211997 |
| H | -7.345641 | 0.653116 | 0.535828 |
| H | -9.433105 | -0.341263 | 1.379693 |
| C | -5.638558 | 1.255411 | -1.540699 |
| C | -5.403009 | 2.582097 | -2.007522 |
| C | -6.636454 | 0.486638 | -2.205267 |
| C | -7.391734 | 1.023970 | -3.220108 |
| H | -6.798613 | -0.550560 | -1.908715 |
| H | -8.150237 | 0.408429 | -3.712146 |
| C | -6.210941 | 3.116533 | -3.048886 |
| C | -7.192396 | 2.360686 | -3.639879 |
| H | -6.024733 | 4.142711 | -3.380917 |
| H | -7.805590 | 2.779440 | -4.442719 |
| C | 3.469851 | -0.877421 | -2.319122 |
| H | 3.909553 | -1.738321 | -2.849747 |
| H | 2.702230 | -1.241726 | -1.615100 |
| H | 2.947256 | -0.254517 | -3.069354 |
| C | 5.863740 | 0.104411 | -2.299421 |
| H | 5.786306 | 0.886411 | -3.080281 |
| H | 6.663628 | 0.406295 | -1.603800 |
| H | 6.185464 | -0.823441 | -2.799060 |
| Charge: | 0 |
| Multiplicity: | 1 |