| Title: | Mannich_R_initial_TS216_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490348 |
| 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_TS216_0 | |||
| C | 4.203701 | 1.849199 | 0.793262 |
| H | 5.895345 | 2.937988 | 1.514207 |
| C | 5.505605 | 1.958769 | 1.219249 |
| C | 4.544502 | -0.552929 | 0.366237 |
| C | 3.724593 | 0.563783 | 0.403036 |
| C | 2.814458 | -2.311475 | 0.124838 |
| C | 4.030659 | -1.794478 | -0.280163 |
| C | 2.860322 | -4.024503 | -1.561069 |
| C | 2.184900 | -3.407276 | -0.535468 |
| H | 2.406990 | -4.880355 | -2.070895 |
| O | 2.161672 | -1.732381 | 1.170578 |
| O | 2.432937 | 0.469625 | -0.011091 |
| P | 1.317288 | -0.339696 | 0.912105 |
| O | 0.195053 | -0.608530 | -0.080284 |
| O | 1.047058 | 0.297145 | 2.219710 |
| H | -1.062390 | 0.555977 | 0.146623 |
| H | -0.083641 | 5.346707 | -3.049059 |
| C | -0.434629 | 4.515578 | -2.431591 |
| C | -1.294138 | 2.383645 | -0.837514 |
| C | 0.049486 | 3.232158 | -2.657488 |
| C | -1.346374 | 4.747820 | -1.399958 |
| C | -1.749237 | 3.685745 | -0.599321 |
| C | -0.372091 | 2.143252 | -1.882116 |
| H | 0.767408 | 3.026844 | -3.455127 |
| H | -1.705425 | 5.758015 | -1.190310 |
| H | -2.418842 | 3.868689 | 0.246030 |
| N | -1.746063 | 1.312525 | -0.030681 |
| C | -3.017116 | 1.120374 | 0.362932 |
| H | -3.662620 | 1.998878 | 0.261815 |
| C | -3.263713 | 0.329032 | 1.595754 |
| C | -3.826714 | -1.103603 | 3.935049 |
| C | -4.326027 | 0.710698 | 2.425806 |
| C | -2.476040 | -0.773918 | 1.952821 |
| C | -2.764167 | -1.483640 | 3.114983 |
| C | -4.604487 | 0.001651 | 3.592528 |
| H | -4.935976 | 1.579104 | 2.159752 |
| H | -1.627788 | -1.079483 | 1.332633 |
| H | -2.141171 | -2.336893 | 3.389835 |
| H | -5.427153 | 0.319348 | 4.239651 |
| H | -4.039901 | -1.664420 | 4.849214 |
| O | 0.070049 | 0.924649 | -2.226603 |
| H | 0.153817 | 0.292242 | -1.461173 |
| C | 0.786273 | -3.770055 | -0.194472 |
| C | -3.926010 | 0.115750 | -1.186004 |
| C | -5.020783 | -0.410733 | -0.483404 |
| O | -6.093350 | 0.286133 | -0.215102 |
| Si | -7.637669 | 0.480680 | -0.975137 |
| C | -7.755508 | 2.253877 | -1.541396 |
| C | -8.884155 | 0.113709 | 0.364205 |
| C | -7.670189 | -0.743175 | -2.386741 |
| O | -4.918671 | -1.602484 | 0.040098 |
| C | -5.907896 | -2.111789 | 0.930585 |
| H | -8.788722 | 2.479921 | -1.862275 |
| H | -7.084703 | 2.464688 | -2.391069 |
| H | -7.500981 | 2.948387 | -0.721357 |
| H | -8.830242 | -0.933828 | 0.705690 |
| H | -9.910091 | 0.297546 | -0.002423 |
| H | -8.718919 | 0.766797 | 1.239362 |
| H | -8.641848 | -0.704989 | -2.911324 |
| H | -7.520174 | -1.779665 | -2.036027 |
| H | -6.882083 | -0.516617 | -3.126715 |
| H | -6.807632 | -2.398353 | 0.361870 |
| H | -6.152924 | -1.366215 | 1.700929 |
| H | -5.462201 | -3.005731 | 1.385153 |
| C | 3.321464 | 3.041363 | 0.659265 |
| C | 2.103768 | 3.127484 | 1.349718 |
| C | 1.283607 | 4.238176 | 1.191743 |
| C | 1.682139 | 5.255418 | 0.330416 |
| C | 2.883537 | 5.199058 | -0.367296 |
| C | 3.703942 | 4.089881 | -0.188686 |
| H | 1.783651 | 2.308607 | 2.000609 |
| H | 0.333667 | 4.316902 | 1.720710 |
| N | 0.804589 | 6.415217 | 0.142814 |
| H | 3.157455 | 6.010731 | -1.042083 |
| H | 4.646754 | 4.020995 | -0.738439 |
| C | -0.163801 | -3.839827 | -1.222898 |
| C | -1.502954 | -4.081993 | -0.946933 |
| C | -1.889630 | -4.246930 | 0.378915 |
| C | -0.966042 | -4.220946 | 1.421488 |
| C | 0.370015 | -3.982068 | 1.128458 |
| H | 0.146914 | -3.649098 | -2.253032 |
| H | -2.253032 | -4.108050 | -1.737592 |
| N | -3.310610 | -4.415583 | 0.684279 |
| H | -1.300470 | -4.382993 | 2.446449 |
| H | 1.098630 | -3.936520 | 1.939305 |
| O | -0.125323 | 6.551054 | 0.909918 |
| O | 1.051383 | 7.169506 | -0.775295 |
| O | -4.087813 | -4.503915 | -0.243227 |
| O | -3.642660 | -4.438274 | 1.854256 |
| C | 6.348555 | 0.821115 | 1.332673 |
| C | 5.865098 | -0.452182 | 0.915059 |
| C | 7.663022 | 0.927617 | 1.864114 |
| C | 8.461726 | -0.181303 | 1.999833 |
| H | 8.024325 | 1.912946 | 2.174432 |
| H | 9.469022 | -0.088068 | 2.415334 |
| C | 6.709727 | -1.584136 | 1.086831 |
| H | 6.339074 | -2.571667 | 0.802339 |
| C | 7.971721 | -1.452364 | 1.614836 |
| H | 8.600229 | -2.337980 | 1.744873 |
| C | 4.696882 | -2.399177 | -1.400632 |
| C | 4.122066 | -3.554354 | -2.007641 |
| C | 5.891906 | -1.873768 | -1.968723 |
| C | 6.506330 | -2.493301 | -3.030627 |
| H | 6.322104 | -0.958762 | -1.559230 |
| H | 7.422560 | -2.066241 | -3.448107 |
| C | 4.789049 | -4.182422 | -3.095463 |
| C | 5.961336 | -3.671510 | -3.593998 |
| H | 4.340325 | -5.076981 | -3.538399 |
| H | 6.464165 | -4.159190 | -4.433765 |
| C | -2.871064 | -0.869302 | -1.629218 |
| H | -1.975051 | -0.333422 | -1.978672 |
| H | -2.567682 | -1.547216 | -0.817530 |
| H | -3.243443 | -1.488674 | -2.466223 |
| C | -4.206683 | 1.250280 | -2.151694 |
| H | -4.689464 | 0.876780 | -3.074995 |
| H | -4.854504 | 2.026350 | -1.714028 |
| H | -3.263270 | 1.733122 | -2.451443 |
| Charge: | 0 |
| Multiplicity: | 1 |