GENERAL INFO
| Title: | Silafluofen_CONF116_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415707 |
| 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 | C5 | 1.909823 |
| Si1 | C7 | 1.880284 |
| Si1 | C9 | 1.886129 |
| Si1 | C8 | 1.885122 |
| F2 | C21 | 1.334813 |
| O3 | C22 | 1.416188 |
| O3 | C16 | 1.341131 |
| O4 | C24 | 1.359657 |
| O4 | C19 | 1.363093 |
| C5 | C6 | 1.528753 |
| C5 | H31 | 1.095825 |
| C5 | H30 | 1.094406 |
| C6 | H33 | 1.092717 |
| C6 | H32 | 1.094043 |
| C6 | C10 | 1.529489 |
| C7 | C11 | 1.400327 |
| C7 | C12 | 1.392377 |
| C8 | H36 | 1.091447 |
| C8 | H34 | 1.090618 |
| C8 | H35 | 1.091594 |
| C9 | H37 | 1.091532 |
| C9 | H39 | 1.091273 |
| C9 | H38 | 1.091462 |
| C10 | H41 | 1.093813 |
| C10 | H40 | 1.093269 |
| C10 | C13 | 1.502273 |
| C11 | H42 | 1.085044 |
| C11 | C14 | 1.380498 |
| C12 | H43 | 1.084161 |
| C12 | C15 | 1.389947 |
| C13 | C17 | 1.394090 |
| C13 | C18 | 1.387892 |
| C14 | C16 | 1.397990 |
| C14 | H44 | 1.082443 |
| C15 | H45 | 1.081320 |
| C15 | C16 | 1.392691 |
| C17 | H46 | 1.083732 |
| C17 | C19 | 1.380620 |
| C18 | H47 | 1.082865 |
| C18 | C20 | 1.389978 |
| C19 | C21 | 1.389864 |
| C20 | H48 | 1.081808 |
| C20 | C21 | 1.377219 |
| C22 | H50 | 1.088711 |
| C22 | H49 | 1.094546 |
| C22 | C23 | 1.516952 |
| C23 | H51 | 1.090632 |
| C23 | H52 | 1.089854 |
| C23 | H53 | 1.089789 |
| C24 | C26 | 1.390389 |
| C24 | C25 | 1.389121 |
| C25 | C27 | 1.389023 |
| C25 | H54 | 1.082150 |
| C26 | C28 | 1.383345 |
| C26 | H55 | 1.081874 |
| C27 | H56 | 1.082344 |
| C27 | C29 | 1.385326 |
| C28 | H57 | 1.082359 |
| C28 | C29 | 1.389270 |
| C29 | H58 | 1.081498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04717132 | Eh |
| Nuclear Repulsion | 2990.18723409 | Eh |
| Electronic Energy | -4500.23440541 | Eh |
| One Electron Energy | -8009.76671492 | Eh |
| Two Electron Energy | 3509.53230951 | Eh |
| Potential Energy | -3014.00309711 | Eh |
| Kinetic Energy | 1503.95592579 | Eh |
| Virial Ratio | 2.00405015 | |
| Dispersion correction | -0.035034944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.76142 | 21.39764 | -0.36377 |
| y | 25.45369 | -24.88851 | 0.56518 |
| z | 0.58261 | -1.16122 | -0.57861 |
| μ [Debye] | 2.25426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04717132 | Eh |
| Final Single Point Energy | -1510.08220626 | |
| Nuclear Repulsion | 2990.18723409 | Eh |
| Dispersion correction | -0.035034944 | Eh |
Report data
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