GENERAL INFO
| Title: | Silafluofen_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404755 |
| 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 | C9 | 1.886017 |
| Si1 | C7 | 1.880475 |
| Si1 | C8 | 1.885897 |
| Si1 | C5 | 1.890534 |
| F2 | C21 | 1.337384 |
| O3 | C22 | 1.415143 |
| O3 | C16 | 1.341281 |
| O4 | C19 | 1.354090 |
| O4 | C24 | 1.366511 |
| C5 | H31 | 1.094106 |
| C5 | H30 | 1.095302 |
| C5 | C6 | 1.532354 |
| C6 | C10 | 1.536035 |
| C6 | H33 | 1.092683 |
| C6 | H32 | 1.095511 |
| C7 | C12 | 1.399897 |
| C7 | C11 | 1.394410 |
| C8 | H35 | 1.091086 |
| C8 | H36 | 1.090856 |
| C8 | H34 | 1.091526 |
| C9 | H37 | 1.091221 |
| C9 | H39 | 1.091527 |
| C9 | H38 | 1.091049 |
| C10 | H41 | 1.093202 |
| C10 | C13 | 1.503144 |
| C10 | H40 | 1.092952 |
| C11 | H42 | 1.084660 |
| C11 | C14 | 1.388976 |
| C12 | H43 | 1.084204 |
| C12 | C15 | 1.381335 |
| C13 | C17 | 1.393376 |
| C13 | C18 | 1.388200 |
| C14 | H44 | 1.081703 |
| C14 | C16 | 1.392852 |
| C15 | H45 | 1.082659 |
| C15 | C16 | 1.395787 |
| C17 | H46 | 1.083244 |
| C17 | C19 | 1.384772 |
| C18 | C20 | 1.389321 |
| C18 | H47 | 1.082501 |
| C19 | C21 | 1.392401 |
| C20 | H48 | 1.081983 |
| C20 | C21 | 1.375618 |
| C22 | C23 | 1.510631 |
| C22 | H50 | 1.097049 |
| C22 | H49 | 1.095565 |
| C23 | H51 | 1.089815 |
| C23 | H52 | 1.089945 |
| C23 | H53 | 1.090086 |
| C24 | C26 | 1.389387 |
| C24 | C25 | 1.388976 |
| C25 | H54 | 1.081463 |
| C25 | C27 | 1.387033 |
| C26 | H55 | 1.082089 |
| C26 | C28 | 1.384934 |
| C27 | C29 | 1.386177 |
| C27 | H56 | 1.081910 |
| C28 | H57 | 1.082167 |
| C28 | C29 | 1.387621 |
| C29 | H58 | 1.081522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04874451 | Eh |
| Nuclear Repulsion | 3064.39758706 | Eh |
| Electronic Energy | -4574.44633157 | Eh |
| One Electron Energy | -8158.09560225 | Eh |
| Two Electron Energy | 3583.64927068 | Eh |
| Potential Energy | -3013.99077877 | Eh |
| Kinetic Energy | 1503.94203426 | Eh |
| Virial Ratio | 2.00406047 | |
| Dispersion correction | -0.037479661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.85815 | 16.49028 | -0.36787 |
| y | 14.98472 | -15.03522 | -0.05050 |
| z | -5.33080 | 4.92054 | -0.41026 |
| μ [Debye] | 1.40651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04874451 | Eh |
| Final Single Point Energy | -1510.08622417 | |
| Nuclear Repulsion | 3064.39758706 | Eh |
| Dispersion correction | -0.037479661 | Eh |
Report data
This HTML file
