GENERAL INFO
| Title: | Silafluofen_CONF274_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463498 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C5 | 1.895393 |
| Si1 | C7 | 1.879460 |
| Si1 | C9 | 1.884463 |
| Si1 | C8 | 1.886079 |
| F2 | C21 | 1.334342 |
| O3 | C16 | 1.342486 |
| O3 | C22 | 1.414443 |
| O4 | C24 | 1.367593 |
| O4 | C19 | 1.361000 |
| C5 | H30 | 1.095526 |
| C5 | H31 | 1.095192 |
| C5 | C6 | 1.528413 |
| C6 | C10 | 1.530630 |
| C6 | H33 | 1.093898 |
| C6 | H32 | 1.093150 |
| C7 | C11 | 1.394451 |
| C7 | C12 | 1.399027 |
| C8 | H36 | 1.091452 |
| C8 | H34 | 1.090748 |
| C8 | H35 | 1.091659 |
| C9 | H39 | 1.091115 |
| C9 | H38 | 1.091312 |
| C9 | H37 | 1.091215 |
| C10 | H40 | 1.094350 |
| C10 | H41 | 1.093104 |
| C10 | C13 | 1.504998 |
| C11 | H42 | 1.084561 |
| C11 | C14 | 1.387797 |
| C12 | H43 | 1.083848 |
| C12 | C15 | 1.381883 |
| C13 | C18 | 1.388329 |
| C13 | C17 | 1.394292 |
| C14 | C16 | 1.392687 |
| C14 | H44 | 1.081299 |
| C15 | C16 | 1.394976 |
| C15 | H45 | 1.082872 |
| C17 | H46 | 1.083398 |
| C17 | C19 | 1.382110 |
| C18 | H47 | 1.082681 |
| C18 | C20 | 1.389202 |
| C19 | C21 | 1.391093 |
| C20 | H48 | 1.081926 |
| C20 | C21 | 1.376382 |
| C22 | C23 | 1.510137 |
| C22 | H49 | 1.096229 |
| C22 | H50 | 1.096986 |
| C23 | H52 | 1.089754 |
| C23 | H53 | 1.089928 |
| C23 | H51 | 1.088818 |
| C24 | C25 | 1.388283 |
| C24 | C26 | 1.388125 |
| C25 | C27 | 1.385262 |
| C25 | H54 | 1.082093 |
| C26 | C28 | 1.386923 |
| C26 | H55 | 1.082810 |
| C27 | H56 | 1.082290 |
| C27 | C29 | 1.388079 |
| C28 | C29 | 1.385804 |
| C28 | H57 | 1.081521 |
| C29 | H58 | 1.081753 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04886800 | Eh |
| Nuclear Repulsion | 2998.31459739 | Eh |
| Electronic Energy | -4508.36346539 | Eh |
| One Electron Energy | -8026.09788290 | Eh |
| Two Electron Energy | 3517.73441751 | Eh |
| Potential Energy | -3014.00503264 | Eh |
| Kinetic Energy | 1503.95616464 | Eh |
| Virial Ratio | 2.00405112 | |
| Dispersion correction | -0.035298566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.91749 | 17.46958 | -0.44791 |
| y | 19.52029 | -19.46113 | 0.05916 |
| z | 6.65667 | -6.41291 | 0.24376 |
| μ [Debye] | 1.30487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.048868 | Eh |
| Final Single Point Energy | -1510.08416656 | |
| Nuclear Repulsion | 2998.31459739 | Eh |
| Dispersion correction | -0.035298566 | Eh |
Report data
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