| Title: | Mannich_R_initial_TS183_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490333 |
| 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_TS183_0 | |||
| C | -3.636305 | 0.688525 | -0.289545 |
| H | -5.137872 | 0.601644 | 1.234662 |
| C | -4.227316 | 1.096368 | 0.884485 |
| C | -1.963142 | 2.486536 | -0.047699 |
| C | -2.471256 | 1.392492 | -0.722541 |
| C | 0.390927 | 2.489841 | -0.822710 |
| C | -0.768399 | 3.200657 | -0.578120 |
| C | 1.652016 | 4.494359 | -1.235192 |
| C | 1.629590 | 3.126026 | -1.118656 |
| H | 2.596528 | 5.003107 | -1.451350 |
| O | 0.402824 | 1.141990 | -0.686058 |
| O | -1.829124 | 0.951813 | -1.844765 |
| P | -0.435988 | 0.090648 | -1.665516 |
| O | 0.188702 | -0.103073 | -2.990285 |
| O | -0.644596 | -1.060804 | -0.686651 |
| H | 0.992912 | -0.937144 | 0.261055 |
| H | 0.672078 | 2.788054 | 4.724635 |
| C | 0.898545 | 2.052066 | 3.948264 |
| C | 1.446984 | 0.157413 | 1.960988 |
| C | -0.140182 | 1.367626 | 3.327004 |
| C | 2.218171 | 1.813709 | 3.563086 |
| C | 2.480452 | 0.879848 | 2.565412 |
| C | 0.107864 | 0.424957 | 2.323262 |
| H | -1.183037 | 1.551045 | 3.597724 |
| H | 3.042492 | 2.364145 | 4.023782 |
| H | 3.508900 | 0.717240 | 2.231704 |
| N | 1.723872 | -0.806642 | 0.968268 |
| C | 2.784933 | -1.628204 | 0.930392 |
| H | 3.576054 | -1.383190 | 1.644084 |
| C | 3.266032 | -2.151748 | -0.366044 |
| C | 4.285912 | -3.097693 | -2.798090 |
| C | 4.627975 | -2.458731 | -0.497590 |
| C | 2.423829 | -2.309615 | -1.473728 |
| C | 2.933362 | -2.777761 | -2.681490 |
| C | 5.135429 | -2.932984 | -1.703395 |
| H | 5.307346 | -2.296776 | 0.344187 |
| H | 1.364840 | -2.049715 | -1.425433 |
| H | 2.262666 | -2.866723 | -3.539919 |
| H | 6.203748 | -3.142018 | -1.797125 |
| H | 4.686848 | -3.454586 | -3.750741 |
| O | -0.953097 | -0.218509 | 1.811071 |
| H | -0.831645 | -0.577894 | 0.887918 |
| C | 2.867683 | 2.309289 | -1.229588 |
| C | 2.419525 | -3.394771 | 2.082195 |
| C | 1.158456 | -3.574685 | 1.501281 |
| O | 0.116550 | -2.912066 | 1.895933 |
| Si | -1.168411 | -3.214646 | 3.029251 |
| C | -0.902396 | -2.197238 | 4.567602 |
| C | -1.008059 | -5.045784 | 3.404618 |
| C | -2.743109 | -2.791851 | 2.136851 |
| O | 1.048209 | -4.303026 | 0.415124 |
| C | -0.163509 | -4.273101 | -0.345422 |
| H | -0.050933 | -2.561246 | 5.166409 |
| H | -1.808747 | -2.259902 | 5.198018 |
| H | -0.733950 | -1.135165 | 4.324680 |
| H | -1.778939 | -5.356053 | 4.133099 |
| H | -0.022387 | -5.278111 | 3.847145 |
| H | -1.133071 | -5.671024 | 2.502996 |
| H | -2.796544 | -1.699816 | 1.995654 |
| H | -3.620406 | -3.122238 | 2.722358 |
| H | -2.789165 | -3.269115 | 1.143537 |
| H | 0.086378 | -4.754870 | -1.299526 |
| H | -0.500770 | -3.236252 | -0.511407 |
| H | -0.943009 | -4.858666 | 0.169801 |
| C | -4.193312 | -0.449826 | -1.067414 |
| C | -4.754396 | -1.547212 | -0.395365 |
| C | -5.299704 | -2.620750 | -1.088367 |
| C | -5.288335 | -2.591858 | -2.478289 |
| C | -4.755879 | -1.515704 | -3.180519 |
| C | -4.210652 | -0.451121 | -2.472324 |
| H | -4.745837 | -1.575826 | 0.695511 |
| H | -5.725036 | -3.479731 | -0.568191 |
| N | -5.852042 | -3.729855 | -3.221181 |
| H | -4.770865 | -1.521519 | -4.270973 |
| H | -3.786616 | 0.389268 | -3.021945 |
| C | 3.004708 | 1.331545 | -2.225365 |
| C | 4.183829 | 0.603660 | -2.337301 |
| C | 5.201228 | 0.826595 | -1.415543 |
| C | 5.081349 | 1.763465 | -0.394624 |
| C | 3.913913 | 2.516537 | -0.320417 |
| H | 2.176398 | 1.122524 | -2.908311 |
| H | 4.310387 | -0.150164 | -3.115559 |
| N | 6.433590 | 0.039538 | -1.510179 |
| H | 5.896255 | 1.897437 | 0.318552 |
| H | 3.797721 | 3.263627 | 0.469407 |
| O | -6.270974 | -4.667958 | -2.576485 |
| O | -5.862356 | -3.662405 | -4.430545 |
| O | 6.719409 | -0.435509 | -2.587216 |
| O | 7.090372 | -0.098865 | -0.497289 |
| C | -3.694094 | 2.149383 | 1.669587 |
| C | -2.548989 | 2.857432 | 1.209024 |
| C | -4.276608 | 2.495535 | 2.919787 |
| C | -3.736955 | 3.490016 | 3.698114 |
| H | -5.162346 | 1.947303 | 3.255428 |
| H | -4.190455 | 3.746043 | 4.659744 |
| C | -2.003477 | 3.869481 | 2.047272 |
| H | -1.096902 | 4.390987 | 1.737517 |
| C | -2.582057 | 4.177651 | 3.255140 |
| H | -2.138195 | 4.954448 | 3.884226 |
| C | -0.764630 | 4.616465 | -0.808778 |
| C | 0.463785 | 5.265189 | -1.125506 |
| C | -1.947812 | 5.404406 | -0.752703 |
| C | -1.906197 | 6.760784 | -0.970672 |
| H | -2.903136 | 4.917421 | -0.544811 |
| H | -2.830234 | 7.344467 | -0.930777 |
| C | 0.476872 | 6.671320 | -1.334676 |
| C | -0.679753 | 7.407378 | -1.255340 |
| H | 1.428562 | 7.157042 | -1.571280 |
| H | -0.658900 | 8.487695 | -1.423560 |
| C | 3.505200 | -4.388740 | 1.750323 |
| H | 3.466219 | -4.717516 | 0.702158 |
| H | 4.500696 | -3.953041 | 1.939769 |
| H | 3.413323 | -5.282463 | 2.396729 |
| C | 2.466958 | -2.814747 | 3.478641 |
| H | 3.488156 | -2.466506 | 3.711399 |
| H | 1.785275 | -1.959407 | 3.601803 |
| H | 2.208420 | -3.576994 | 4.238836 |
| Charge: | 0 |
| Multiplicity: | 1 |