| Title: | Mannich_S_initial_TS92_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489965 |
| 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_TS92_0 | |||
| C | -0.062630 | 3.639609 | 1.314653 |
| H | -0.191335 | 5.643997 | 2.045877 |
| C | 0.466070 | 4.860440 | 1.656632 |
| C | 2.161156 | 2.885730 | 0.560370 |
| C | 0.822713 | 2.648619 | 0.796080 |
| C | 3.014568 | 0.553438 | 0.262209 |
| C | 2.955341 | 1.865112 | -0.183299 |
| C | 4.576058 | -0.044408 | -1.470172 |
| C | 3.861906 | -0.418516 | -0.355336 |
| H | 5.227709 | -0.774760 | -1.959643 |
| O | 2.308744 | 0.175711 | 1.362925 |
| O | 0.306961 | 1.435774 | 0.452988 |
| P | 0.661520 | 0.121017 | 1.400669 |
| O | 0.151719 | -1.016944 | 0.519567 |
| O | 0.215889 | 0.259462 | 2.801783 |
| H | -1.701763 | -1.000130 | 0.456103 |
| H | -3.720909 | -4.066926 | 5.016183 |
| C | -3.506762 | -3.471675 | 4.124212 |
| C | -2.939925 | -1.968406 | 1.836722 |
| C | -2.290060 | -3.627212 | 3.468838 |
| C | -4.438931 | -2.545163 | 3.655840 |
| C | -4.146439 | -1.791629 | 2.523115 |
| C | -1.982201 | -2.882812 | 2.325897 |
| H | -1.538429 | -4.337082 | 3.822056 |
| H | -5.387300 | -2.394129 | 4.177492 |
| H | -4.863022 | -1.044906 | 2.168386 |
| N | -2.684396 | -1.242455 | 0.644125 |
| C | -3.614251 | -0.961658 | -0.278725 |
| H | -4.640573 | -1.188608 | 0.020140 |
| C | -3.469695 | 0.234991 | -1.135734 |
| C | -3.274714 | 2.527299 | -2.734488 |
| C | -4.608637 | 0.771318 | -1.751824 |
| C | -2.231379 | 0.862523 | -1.325787 |
| C | -2.138065 | 2.001762 | -2.119184 |
| C | -4.512913 | 1.911880 | -2.544775 |
| H | -5.586796 | 0.315423 | -1.576084 |
| H | -1.326542 | 0.487159 | -0.846606 |
| H | -1.165601 | 2.487767 | -2.237880 |
| H | -5.414428 | 2.331528 | -2.998667 |
| H | -3.200342 | 3.430819 | -3.346710 |
| O | -0.815793 | -3.128608 | 1.704376 |
| H | -0.421623 | -2.318774 | 1.277148 |
| C | 4.023054 | -1.792659 | 0.193643 |
| C | -3.750264 | -2.656952 | -1.626479 |
| C | -2.797221 | -2.125084 | -2.500462 |
| O | -1.533004 | -2.099413 | -2.223294 |
| Si | -0.019301 | -2.861964 | -2.612189 |
| C | 1.207217 | -1.466860 | -2.560062 |
| C | -0.246529 | -3.587115 | -4.327009 |
| C | 0.264996 | -4.209847 | -1.362620 |
| O | -3.223475 | -1.492697 | -3.575399 |
| C | -2.381876 | -0.659737 | -4.358634 |
| H | 1.055890 | -0.749422 | -3.385533 |
| H | 2.241494 | -1.848961 | -2.626627 |
| H | 1.102729 | -0.932276 | -1.600275 |
| H | -0.347645 | -2.809420 | -5.103244 |
| H | -1.133644 | -4.244459 | -4.373530 |
| H | 0.632499 | -4.204057 | -4.588956 |
| H | 0.115973 | -3.854652 | -0.329668 |
| H | -0.423072 | -5.057157 | -1.528998 |
| H | 1.299102 | -4.590224 | -1.449988 |
| H | -2.118435 | -1.193442 | -5.285722 |
| H | -1.475607 | -0.370713 | -3.809238 |
| H | -2.966425 | 0.240511 | -4.597094 |
| C | -1.522196 | 3.349839 | 1.358812 |
| C | -2.024212 | 2.261183 | 2.087629 |
| C | -3.357767 | 1.893255 | 1.972709 |
| C | -4.192466 | 2.635890 | 1.142184 |
| C | -3.744526 | 3.771472 | 0.476578 |
| C | -2.402662 | 4.120882 | 0.589103 |
| H | -1.353233 | 1.662549 | 2.710125 |
| H | -3.739135 | 1.021070 | 2.505139 |
| N | -5.562394 | 2.174567 | 0.905484 |
| H | -4.431320 | 4.335159 | -0.155357 |
| H | -2.018817 | 4.974480 | 0.023397 |
| C | 2.922162 | -2.610634 | 0.485693 |
| C | 3.101179 | -3.906639 | 0.956029 |
| C | 4.395216 | -4.386305 | 1.128796 |
| C | 5.510135 | -3.601749 | 0.853755 |
| C | 5.314768 | -2.306030 | 0.388019 |
| H | 1.908820 | -2.230474 | 0.346999 |
| H | 2.246502 | -4.542934 | 1.190784 |
| N | 4.592232 | -5.762038 | 1.615046 |
| H | 6.509449 | -4.008220 | 1.013484 |
| H | 6.182855 | -1.672154 | 0.187740 |
| O | -6.320367 | 2.913347 | 0.317406 |
| O | -5.856871 | 1.055315 | 1.283133 |
| O | 5.731594 | -6.139053 | 1.785882 |
| O | 3.603844 | -6.435267 | 1.808830 |
| C | 1.860058 | 5.119978 | 1.555530 |
| C | 2.724883 | 4.125197 | 1.012663 |
| C | 2.409114 | 6.356400 | 1.992560 |
| C | 3.759321 | 6.595378 | 1.916046 |
| H | 1.734238 | 7.113780 | 2.402978 |
| H | 4.171010 | 7.547907 | 2.260941 |
| C | 4.120012 | 4.396441 | 0.963961 |
| C | 4.622649 | 5.597572 | 1.404311 |
| H | 4.798718 | 3.630417 | 0.582560 |
| H | 5.700137 | 5.780747 | 1.366037 |
| C | 3.626889 | 2.213517 | -1.404510 |
| C | 4.454297 | 1.246600 | -2.042203 |
| C | 3.471600 | 3.480521 | -2.035516 |
| C | 4.126567 | 3.774462 | -3.207647 |
| H | 2.813203 | 4.225724 | -1.585564 |
| H | 3.986341 | 4.753726 | -3.674144 |
| C | 5.129708 | 1.583010 | -3.247515 |
| C | 4.976288 | 2.821747 | -3.818972 |
| H | 5.770596 | 0.830115 | -3.716727 |
| H | 5.497883 | 3.070874 | -4.747250 |
| C | -5.191867 | -2.682764 | -2.072822 |
| H | -5.859502 | -2.784893 | -1.199435 |
| H | -5.473390 | -1.776178 | -2.628998 |
| H | -5.385843 | -3.549466 | -2.732473 |
| C | -3.316866 | -3.779460 | -0.716487 |
| H | -3.301378 | -4.738482 | -1.269270 |
| H | -2.314776 | -3.614949 | -0.294500 |
| H | -4.022637 | -3.895599 | 0.122007 |
| Charge: | 0 |
| Multiplicity: | 1 |