| Title: | Mannich_R_initial_TS294_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490380 |
| 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_TS294_0 | |||
| C | 2.354750 | 3.126533 | 0.108898 |
| H | 3.221823 | 5.018085 | 0.610686 |
| C | 3.385787 | 3.940431 | 0.514356 |
| C | 3.873653 | 1.184428 | 0.153464 |
| C | 2.622419 | 1.734256 | -0.035993 |
| C | 3.260439 | -1.245808 | 0.282423 |
| C | 4.088082 | -0.245564 | -0.205708 |
| C | 4.529329 | -2.961195 | -0.854648 |
| C | 3.464437 | -2.615663 | -0.062263 |
| H | 4.695328 | -4.013292 | -1.106191 |
| O | 2.255225 | -1.005974 | 1.165616 |
| O | 1.576115 | 0.902718 | -0.322144 |
| P | 1.020854 | 0.074971 | 1.005898 |
| O | -0.225381 | -0.640319 | 0.507956 |
| O | 0.944771 | 0.931371 | 2.209950 |
| H | -1.620136 | 0.415194 | -0.047370 |
| H | -2.764879 | -0.822558 | -5.668830 |
| C | -2.690972 | -0.493162 | -4.628706 |
| C | -2.492110 | 0.321980 | -1.948399 |
| C | -2.003221 | -1.271846 | -3.705409 |
| C | -3.266352 | 0.712164 | -4.225373 |
| C | -3.153019 | 1.113464 | -2.898160 |
| C | -1.879370 | -0.885837 | -2.362530 |
| H | -1.529629 | -2.212299 | -3.998140 |
| H | -3.788832 | 1.351468 | -4.941277 |
| H | -3.577936 | 2.073652 | -2.594131 |
| N | -2.434139 | 0.735124 | -0.593738 |
| C | -3.396036 | 1.447244 | 0.015578 |
| H | -4.171659 | 1.837348 | -0.646948 |
| C | -3.070611 | 2.306486 | 1.169537 |
| C | -2.486903 | 4.024846 | 3.303015 |
| C | -3.892710 | 3.411768 | 1.438321 |
| C | -1.952980 | 2.076662 | 1.980069 |
| C | -1.660867 | 2.932817 | 3.036573 |
| C | -3.602335 | 4.265679 | 2.498317 |
| H | -4.744293 | 3.627440 | 0.787338 |
| H | -1.276057 | 1.237542 | 1.817048 |
| H | -0.766296 | 2.731666 | 3.631303 |
| H | -4.240193 | 5.134254 | 2.681402 |
| H | -2.255500 | 4.700265 | 4.131963 |
| O | -1.231995 | -1.723744 | -1.545870 |
| H | -0.812559 | -1.297925 | -0.735739 |
| C | 2.490241 | -3.649903 | 0.375073 |
| C | -4.876310 | 0.165754 | 1.024845 |
| C | -4.866559 | -0.722590 | -0.051026 |
| O | -4.001226 | -1.671611 | -0.189544 |
| Si | -3.678709 | -3.268428 | 0.438910 |
| C | -3.262828 | -4.259425 | -1.080623 |
| C | -5.302053 | -3.812357 | 1.201102 |
| C | -2.306362 | -3.165032 | 1.687988 |
| O | -5.692953 | -0.506780 | -1.059696 |
| C | -5.617434 | -1.335863 | -2.211422 |
| H | -4.123168 | -4.325018 | -1.769452 |
| H | -2.969241 | -5.284787 | -0.792739 |
| H | -2.422413 | -3.781867 | -1.612415 |
| H | -5.597079 | -3.170891 | 2.049981 |
| H | -5.203247 | -4.844958 | 1.582705 |
| H | -6.123214 | -3.807458 | 0.462107 |
| H | -2.663440 | -2.781295 | 2.657958 |
| H | -1.479667 | -2.518736 | 1.341915 |
| H | -1.912545 | -4.183538 | 1.850894 |
| H | -5.936369 | -2.362673 | -1.965928 |
| H | -4.596375 | -1.349751 | -2.622958 |
| H | -6.312401 | -0.894145 | -2.937083 |
| C | 0.998920 | 3.657253 | -0.176739 |
| C | 0.417094 | 4.619447 | 0.660007 |
| C | -0.851549 | 5.125247 | 0.398848 |
| C | -1.550950 | 4.635255 | -0.698047 |
| C | -0.999587 | 3.689393 | -1.557212 |
| C | 0.275974 | 3.212927 | -1.296701 |
| H | 0.952347 | 4.951135 | 1.553126 |
| H | -1.318574 | 5.858880 | 1.056204 |
| N | -2.920887 | 5.091178 | -0.931040 |
| H | -1.564312 | 3.332909 | -2.419062 |
| H | 0.713231 | 2.473046 | -1.968150 |
| C | 2.846515 | -4.656351 | 1.280014 |
| C | 1.938758 | -5.652526 | 1.627955 |
| C | 0.670797 | -5.627402 | 1.055478 |
| C | 0.294377 | -4.644677 | 0.144462 |
| C | 1.207105 | -3.654002 | -0.186965 |
| H | 3.845698 | -4.652734 | 1.723435 |
| H | 2.198334 | -6.440723 | 2.335618 |
| N | -0.299227 | -6.665905 | 1.425329 |
| H | -0.698604 | -4.661036 | -0.301778 |
| H | 0.920489 | -2.881847 | -0.904262 |
| O | -3.295685 | 6.090472 | -0.360663 |
| O | -3.621538 | 4.422206 | -1.670373 |
| O | 0.093510 | -7.599263 | 2.087318 |
| O | -1.448365 | -6.527880 | 1.048407 |
| C | 4.666815 | 3.416595 | 0.832144 |
| C | 4.917291 | 2.023494 | 0.670176 |
| C | 5.700738 | 4.258898 | 1.325464 |
| C | 6.923320 | 3.742468 | 1.677686 |
| H | 5.498950 | 5.329201 | 1.432244 |
| H | 7.708883 | 4.398205 | 2.063332 |
| C | 6.185782 | 1.516605 | 1.065660 |
| H | 6.379308 | 0.444821 | 0.986958 |
| C | 7.159921 | 2.352322 | 1.557294 |
| H | 8.124768 | 1.938141 | 1.863186 |
| C | 5.121133 | -0.601898 | -1.144546 |
| C | 5.372928 | -1.974584 | -1.425730 |
| C | 5.897781 | 0.368094 | -1.840947 |
| C | 6.893859 | -0.006715 | -2.710814 |
| H | 5.691585 | 1.428781 | -1.690716 |
| H | 7.469532 | 0.761804 | -3.234410 |
| C | 6.419895 | -2.334646 | -2.317280 |
| C | 7.174786 | -1.373738 | -2.942615 |
| H | 6.602758 | -3.396739 | -2.507554 |
| H | 7.975255 | -1.659201 | -3.630754 |
| C | -6.094757 | 1.041168 | 1.195512 |
| H | -6.957786 | 0.446860 | 1.550788 |
| H | -5.902477 | 1.821852 | 1.948410 |
| H | -6.397895 | 1.527564 | 0.253949 |
| C | -4.150664 | -0.253907 | 2.279416 |
| H | -4.670705 | -1.083105 | 2.795710 |
| H | -3.117967 | -0.575703 | 2.068793 |
| H | -4.096154 | 0.588239 | 2.987050 |
| Charge: | 0 |
| Multiplicity: | 1 |