| Title: | Mannich_R_initial_TS329_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490388 |
| 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_TS329_0 | |||
| C | 2.975937 | 2.904888 | 0.066557 |
| H | 3.909711 | 4.315601 | 1.373220 |
| C | 3.972037 | 3.325253 | 0.911867 |
| C | 4.105423 | 0.733063 | -0.217925 |
| C | 3.081418 | 1.612404 | -0.523865 |
| C | 2.872642 | -1.376927 | -0.465214 |
| C | 4.029742 | -0.668523 | -0.725364 |
| C | 3.717951 | -3.385027 | -1.467638 |
| C | 2.698528 | -2.748582 | -0.804014 |
| H | 3.619059 | -4.441786 | -1.734604 |
| O | 1.812400 | -0.737215 | 0.103591 |
| O | 2.095958 | 1.239076 | -1.389536 |
| P | 0.907750 | 0.197800 | -0.924989 |
| O | 0.427828 | -0.530027 | -2.123570 |
| O | -0.076595 | 0.865084 | 0.020324 |
| H | -1.062260 | -0.375629 | 0.907654 |
| H | -0.011232 | -0.498771 | 6.670175 |
| C | -0.351821 | -0.560215 | 5.632767 |
| C | -1.212937 | -0.684686 | 2.972917 |
| C | 0.073239 | 0.389463 | 4.713280 |
| C | -1.195988 | -1.596831 | 5.228251 |
| C | -1.607260 | -1.657308 | 3.902505 |
| C | -0.339503 | 0.352996 | 3.372545 |
| H | 0.741072 | 1.203477 | 5.005630 |
| H | -1.518920 | -2.365119 | 5.935084 |
| H | -2.237662 | -2.486175 | 3.566620 |
| N | -1.676434 | -0.766095 | 1.637621 |
| C | -2.917168 | -1.131101 | 1.291521 |
| H | -3.522910 | -1.536309 | 2.104946 |
| C | -3.181181 | -1.726646 | -0.030464 |
| C | -3.713708 | -2.952546 | -2.490809 |
| C | -4.246141 | -2.630634 | -0.155769 |
| C | -2.393592 | -1.440757 | -1.149333 |
| C | -2.656138 | -2.050939 | -2.371491 |
| C | -4.504367 | -3.246241 | -1.377332 |
| H | -4.851208 | -2.883271 | 0.718905 |
| H | -1.548419 | -0.755713 | -1.096877 |
| H | -2.001870 | -1.823994 | -3.217495 |
| H | -5.313547 | -3.977196 | -1.453865 |
| H | -3.912703 | -3.446244 | -3.446579 |
| O | 0.087384 | 1.340046 | 2.577751 |
| H | 0.032709 | 1.167107 | 1.594621 |
| C | 1.419552 | -3.401542 | -0.418697 |
| C | -4.061526 | 0.750972 | 1.381315 |
| C | -4.861045 | 0.497100 | 0.267137 |
| O | -4.522509 | 0.738375 | -0.953480 |
| Si | -4.110839 | 1.864122 | -2.205807 |
| C | -2.267410 | 2.038558 | -2.379210 |
| C | -4.997851 | 3.442443 | -1.756938 |
| C | -4.840842 | 1.032043 | -3.711519 |
| O | -5.998692 | -0.160775 | 0.434528 |
| C | -6.795633 | -0.461773 | -0.700444 |
| H | -1.759451 | 2.388891 | -1.467273 |
| H | -2.074555 | 2.781108 | -3.176204 |
| H | -1.778992 | 1.092715 | -2.671674 |
| H | -4.880156 | 4.186650 | -2.564235 |
| H | -4.599357 | 3.908956 | -0.839298 |
| H | -6.078235 | 3.259150 | -1.615413 |
| H | -4.414418 | 0.019387 | -3.826159 |
| H | -4.608785 | 1.605238 | -4.627030 |
| H | -5.938405 | 0.938554 | -3.637724 |
| H | -7.626925 | -1.071906 | -0.322556 |
| H | -6.220559 | -1.026001 | -1.450804 |
| H | -7.190365 | 0.465126 | -1.149927 |
| C | 1.722136 | 3.673004 | -0.152754 |
| C | 0.873610 | 3.906411 | 0.935678 |
| C | -0.389030 | 4.457105 | 0.746698 |
| C | -0.780733 | 4.792571 | -0.544290 |
| C | 0.064020 | 4.625940 | -1.639991 |
| C | 1.313118 | 4.057204 | -1.437277 |
| H | 1.169602 | 3.572407 | 1.932548 |
| H | -1.078933 | 4.589980 | 1.580359 |
| N | -2.146818 | 5.271588 | -0.772622 |
| H | -0.278212 | 4.908123 | -2.635826 |
| H | 1.968897 | 3.873672 | -2.290937 |
| C | 0.609088 | -4.038587 | -1.365439 |
| C | -0.617762 | -4.586903 | -0.999327 |
| C | -1.033760 | -4.470654 | 0.322468 |
| C | -0.247292 | -3.850735 | 1.289039 |
| C | 0.979654 | -3.326907 | 0.912442 |
| H | 0.925776 | -4.067281 | -2.410865 |
| H | -1.267355 | -5.070415 | -1.729688 |
| N | -2.345848 | -4.993705 | 0.711810 |
| H | -0.595782 | -3.778771 | 2.319432 |
| H | 1.599375 | -2.829679 | 1.661448 |
| O | -2.888965 | 5.353035 | 0.186601 |
| O | -2.472594 | 5.537106 | -1.910961 |
| O | -2.906995 | -5.748810 | -0.050346 |
| O | -2.804172 | -4.630755 | 1.779205 |
| C | 5.066114 | 2.481157 | 1.238289 |
| C | 5.117468 | 1.157450 | 0.708804 |
| C | 6.077335 | 2.915996 | 2.138464 |
| C | 7.085294 | 2.070726 | 2.530889 |
| H | 6.029181 | 3.938980 | 2.524235 |
| H | 7.855747 | 2.414773 | 3.226494 |
| C | 6.154242 | 0.296071 | 1.167403 |
| H | 6.184818 | -0.737660 | 0.819246 |
| C | 7.111155 | 0.740902 | 2.048046 |
| H | 7.895887 | 0.057046 | 2.383776 |
| C | 5.067395 | -1.320495 | -1.468782 |
| C | 4.906748 | -2.691936 | -1.828763 |
| C | 6.238481 | -0.640265 | -1.902552 |
| C | 7.211537 | -1.293118 | -2.621062 |
| H | 6.354947 | 0.419633 | -1.664839 |
| H | 8.101457 | -0.748254 | -2.948612 |
| C | 5.937565 | -3.341749 | -2.561250 |
| C | 7.067549 | -2.662786 | -2.946863 |
| H | 5.809174 | -4.396706 | -2.822504 |
| H | 7.850382 | -3.173347 | -3.514638 |
| C | -4.678242 | 0.635278 | 2.757060 |
| H | -5.204710 | 1.569099 | 3.031837 |
| H | -5.404126 | -0.190271 | 2.822351 |
| H | -3.891109 | 0.470347 | 3.512750 |
| C | -2.967823 | 1.776237 | 1.222969 |
| H | -2.330828 | 1.800731 | 2.120088 |
| H | -2.300962 | 1.561867 | 0.375288 |
| H | -3.381573 | 2.794173 | 1.092123 |
| Charge: | 0 |
| Multiplicity: | 1 |