GENERAL INFO
| Title: | Silafluofen_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463477 |
| 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 | C9 | 1.885705 |
| Si1 | C8 | 1.886924 |
| Si1 | C7 | 1.875740 |
| Si1 | C5 | 1.897687 |
| F2 | C21 | 1.334396 |
| O3 | C22 | 1.414245 |
| O3 | C16 | 1.344574 |
| O4 | C24 | 1.358058 |
| O4 | C19 | 1.364472 |
| C5 | H30 | 1.095514 |
| C5 | C6 | 1.529850 |
| C5 | H31 | 1.095746 |
| C6 | H33 | 1.094638 |
| C6 | C10 | 1.532131 |
| C6 | H32 | 1.093873 |
| C7 | C11 | 1.398436 |
| C7 | C12 | 1.392440 |
| C8 | H36 | 1.090720 |
| C8 | H34 | 1.091273 |
| C8 | H35 | 1.091363 |
| C9 | H37 | 1.091427 |
| C9 | H39 | 1.091499 |
| C9 | H38 | 1.090991 |
| C10 | H40 | 1.093750 |
| C10 | C13 | 1.504930 |
| C10 | H41 | 1.091771 |
| C11 | C14 | 1.381398 |
| C11 | H42 | 1.084317 |
| C12 | H43 | 1.083954 |
| C12 | C15 | 1.387929 |
| C13 | C17 | 1.390149 |
| C13 | C18 | 1.393549 |
| C14 | H44 | 1.082559 |
| C14 | C16 | 1.396366 |
| C15 | H45 | 1.081775 |
| C15 | C16 | 1.393021 |
| C17 | C19 | 1.388393 |
| C17 | H46 | 1.084225 |
| C18 | C20 | 1.384510 |
| C18 | H47 | 1.083268 |
| C19 | C21 | 1.385082 |
| C20 | H48 | 1.081890 |
| C20 | C21 | 1.381175 |
| C22 | C23 | 1.517225 |
| C22 | H50 | 1.094621 |
| C22 | H49 | 1.090614 |
| C23 | H53 | 1.089483 |
| C23 | H51 | 1.090662 |
| C23 | H52 | 1.089705 |
| C24 | C26 | 1.388677 |
| C24 | C25 | 1.391342 |
| C25 | H54 | 1.082411 |
| C25 | C27 | 1.383865 |
| C26 | C28 | 1.388354 |
| C26 | H55 | 1.081834 |
| C27 | H56 | 1.082327 |
| C27 | C29 | 1.389108 |
| C28 | C29 | 1.385629 |
| C28 | H57 | 1.082449 |
| C29 | H58 | 1.081381 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04798099 | Eh |
| Nuclear Repulsion | 3026.13272457 | Eh |
| Electronic Energy | -4536.18070556 | Eh |
| One Electron Energy | -8081.40080745 | Eh |
| Two Electron Energy | 3545.22010190 | Eh |
| Potential Energy | -3014.00075969 | Eh |
| Kinetic Energy | 1503.95277870 | Eh |
| Virial Ratio | 2.00405279 | |
| Dispersion correction | -0.036482547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.59937 | 17.26259 | -0.33677 |
| y | 24.46441 | -24.07233 | 0.39207 |
| z | 5.92370 | -5.59116 | 0.33255 |
| μ [Debye] | 1.56217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04798099 | Eh |
| Final Single Point Energy | -1510.08446353 | |
| Nuclear Repulsion | 3026.13272457 | Eh |
| Dispersion correction | -0.036482547 | Eh |
Report data
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