GENERAL INFO
| Title: | Silafluofen_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404721 |
| 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 | C8 | 1.885931 |
| Si1 | C7 | 1.876088 |
| Si1 | C9 | 1.885797 |
| Si1 | C5 | 1.901343 |
| F2 | C21 | 1.334042 |
| O3 | C16 | 1.342161 |
| O3 | C22 | 1.414424 |
| O4 | C19 | 1.363833 |
| O4 | C24 | 1.360556 |
| C5 | H30 | 1.095216 |
| C5 | C6 | 1.529685 |
| C5 | H31 | 1.095245 |
| C6 | H33 | 1.094799 |
| C6 | C10 | 1.531315 |
| C6 | H32 | 1.093897 |
| C7 | C12 | 1.391181 |
| C7 | C11 | 1.400172 |
| C8 | H35 | 1.091330 |
| C8 | H36 | 1.090668 |
| C8 | H34 | 1.091470 |
| C9 | H39 | 1.091586 |
| C9 | H38 | 1.090962 |
| C9 | H37 | 1.091365 |
| C10 | H41 | 1.092766 |
| C10 | H40 | 1.093951 |
| C10 | C13 | 1.504960 |
| C11 | H42 | 1.084655 |
| C11 | C14 | 1.378994 |
| C12 | H43 | 1.084503 |
| C12 | C15 | 1.391123 |
| C13 | C18 | 1.392648 |
| C13 | C17 | 1.389998 |
| C14 | C16 | 1.396849 |
| C14 | H44 | 1.082074 |
| C15 | C16 | 1.393000 |
| C15 | H45 | 1.081480 |
| C17 | H46 | 1.081845 |
| C17 | C19 | 1.385625 |
| C18 | C20 | 1.385595 |
| C18 | H47 | 1.083360 |
| C19 | C21 | 1.386037 |
| C20 | H48 | 1.081963 |
| C20 | C21 | 1.380800 |
| C22 | C23 | 1.517183 |
| C22 | H49 | 1.095012 |
| C22 | H50 | 1.089808 |
| C23 | H52 | 1.090527 |
| C23 | H53 | 1.089974 |
| C23 | H51 | 1.089665 |
| C24 | C25 | 1.388440 |
| C24 | C26 | 1.390836 |
| C25 | C27 | 1.389525 |
| C25 | H54 | 1.081891 |
| C26 | C28 | 1.382845 |
| C26 | H55 | 1.081623 |
| C27 | H56 | 1.082238 |
| C27 | C29 | 1.384649 |
| C28 | H57 | 1.082381 |
| C28 | C29 | 1.389822 |
| C29 | H58 | 1.081569 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04653292 | Eh |
| Nuclear Repulsion | 3018.59184622 | Eh |
| Electronic Energy | -4528.63837914 | Eh |
| One Electron Energy | -8066.76352129 | Eh |
| Two Electron Energy | 3538.12514215 | Eh |
| Potential Energy | -3014.00196519 | Eh |
| Kinetic Energy | 1503.95543227 | Eh |
| Virial Ratio | 2.00405005 | |
| Dispersion correction | -0.035839625 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.11311 | 19.72845 | -0.38466 |
| y | 23.80669 | -23.24985 | 0.55684 |
| z | -3.70608 | 2.90574 | -0.80034 |
| μ [Debye] | 2.66415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04653292 | Eh |
| Final Single Point Energy | -1510.08237254 | |
| Nuclear Repulsion | 3018.59184622 | Eh |
| Dispersion correction | -0.035839625 | Eh |
Report data
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