GENERAL INFO
| Title: | Silafluofen_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415713 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C7 | 1.876114 |
| Si1 | C9 | 1.886134 |
| Si1 | C8 | 1.885507 |
| Si1 | C5 | 1.897414 |
| F2 | C21 | 1.335110 |
| O3 | C22 | 1.416138 |
| O3 | C16 | 1.343392 |
| O4 | C24 | 1.359996 |
| O4 | C19 | 1.362762 |
| C5 | H30 | 1.095072 |
| C5 | C6 | 1.529120 |
| C5 | H31 | 1.095296 |
| C6 | C10 | 1.528971 |
| C6 | H33 | 1.093586 |
| C6 | H32 | 1.094333 |
| C7 | C11 | 1.397518 |
| C7 | C12 | 1.393300 |
| C8 | H35 | 1.091665 |
| C8 | H36 | 1.091101 |
| C8 | H34 | 1.091441 |
| C9 | H38 | 1.090712 |
| C9 | H37 | 1.091379 |
| C9 | H39 | 1.091475 |
| C10 | H40 | 1.092748 |
| C10 | H41 | 1.094520 |
| C10 | C13 | 1.506761 |
| C11 | H42 | 1.084323 |
| C11 | C14 | 1.383006 |
| C12 | H43 | 1.085272 |
| C12 | C15 | 1.386618 |
| C13 | C17 | 1.391961 |
| C13 | C18 | 1.392205 |
| C14 | H44 | 1.082596 |
| C14 | C16 | 1.395661 |
| C15 | H45 | 1.080846 |
| C15 | C16 | 1.393448 |
| C17 | H46 | 1.083723 |
| C17 | C19 | 1.385599 |
| C18 | H47 | 1.082758 |
| C18 | C20 | 1.385926 |
| C19 | C21 | 1.387226 |
| C20 | H48 | 1.081845 |
| C20 | C21 | 1.378470 |
| C22 | H50 | 1.090244 |
| C22 | C23 | 1.516775 |
| C22 | H49 | 1.093899 |
| C23 | H52 | 1.090439 |
| C23 | H53 | 1.089754 |
| C23 | H51 | 1.089698 |
| C24 | C26 | 1.389762 |
| C24 | C25 | 1.388803 |
| C25 | H54 | 1.082297 |
| C25 | C27 | 1.387573 |
| C26 | H55 | 1.082019 |
| C26 | C28 | 1.384708 |
| C27 | H56 | 1.082277 |
| C27 | C29 | 1.386348 |
| C28 | C29 | 1.388346 |
| C28 | H57 | 1.082175 |
| C29 | H58 | 1.081412 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04775935 | Eh |
| Nuclear Repulsion | 3024.77812281 | Eh |
| Electronic Energy | -4534.82588216 | Eh |
| One Electron Energy | -8078.93357744 | Eh |
| Two Electron Energy | 3544.10769528 | Eh |
| Potential Energy | -3014.01320233 | Eh |
| Kinetic Energy | 1503.96544298 | Eh |
| Virial Ratio | 2.00404419 | |
| Dispersion correction | -0.036229011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.82003 | 19.50692 | -0.31310 |
| y | 23.17857 | -22.76902 | 0.40955 |
| z | 2.08336 | -2.45484 | -0.37148 |
| μ [Debye] | 1.61512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04775935 | Eh |
| Final Single Point Energy | -1510.08398836 | |
| Nuclear Repulsion | 3024.77812281 | Eh |
| Dispersion correction | -0.036229011 | Eh |
Report data
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