GENERAL INFO
| Title: | Silafluofen_CONF49_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444800 |
| 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 | 1.878095 |
| Si1 | C9 | 1.885969 |
| Si1 | C8 | 1.885757 |
| Si1 | C5 | 1.900408 |
| F2 | C21 | 1.334298 |
| O3 | C16 | 1.340987 |
| O3 | C22 | 1.415350 |
| O4 | C19 | 1.364980 |
| O4 | C24 | 1.359767 |
| C5 | H31 | 1.095136 |
| C5 | H30 | 1.095832 |
| C5 | C6 | 1.530079 |
| C6 | C10 | 1.533275 |
| C6 | H33 | 1.093985 |
| C6 | H32 | 1.094754 |
| C7 | C11 | 1.399017 |
| C7 | C12 | 1.393291 |
| C8 | H35 | 1.091516 |
| C8 | H36 | 1.090873 |
| C8 | H34 | 1.091456 |
| C9 | H38 | 1.091433 |
| C9 | H37 | 1.090531 |
| C9 | H39 | 1.091361 |
| C10 | C13 | 1.503591 |
| C10 | H40 | 1.091956 |
| C10 | H41 | 1.093275 |
| C11 | H42 | 1.084259 |
| C11 | C14 | 1.380720 |
| C12 | H43 | 1.084602 |
| C12 | C15 | 1.389157 |
| C13 | C18 | 1.391861 |
| C13 | C17 | 1.391007 |
| C14 | C16 | 1.396063 |
| C14 | H44 | 1.082507 |
| C15 | C16 | 1.393332 |
| C15 | H45 | 1.081229 |
| C17 | H46 | 1.082808 |
| C17 | C19 | 1.385294 |
| C18 | C20 | 1.385972 |
| C18 | H47 | 1.083333 |
| C19 | C21 | 1.386784 |
| C20 | H48 | 1.081851 |
| C20 | C21 | 1.380096 |
| C22 | H50 | 1.094938 |
| C22 | H49 | 1.096942 |
| C22 | C23 | 1.509506 |
| C23 | H52 | 1.089822 |
| C23 | H53 | 1.089115 |
| C23 | H51 | 1.089572 |
| C24 | C26 | 1.391246 |
| C24 | C25 | 1.388833 |
| C25 | C27 | 1.388488 |
| C25 | H54 | 1.081703 |
| C26 | C28 | 1.384211 |
| C26 | H55 | 1.082156 |
| C27 | H56 | 1.082126 |
| C27 | C29 | 1.385414 |
| C28 | H57 | 1.082194 |
| C28 | C29 | 1.388742 |
| C29 | H58 | 1.081439 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05030340 | Eh |
| Nuclear Repulsion | 2993.08264181 | Eh |
| Electronic Energy | -4503.13294521 | Eh |
| One Electron Energy | -8015.48764811 | Eh |
| Two Electron Energy | 3512.35470291 | Eh |
| Potential Energy | -3014.00521262 | Eh |
| Kinetic Energy | 1503.95490922 | Eh |
| Virial Ratio | 2.00405291 | |
| Dispersion correction | -0.035106763 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.30805 | 15.20244 | -0.10561 |
| y | 18.12850 | -18.02812 | 0.10038 |
| z | 12.05860 | -11.71932 | 0.33928 |
| μ [Debye] | 0.93855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0503034 | Eh |
| Final Single Point Energy | -1510.08541016 | |
| Nuclear Repulsion | 2993.08264181 | Eh |
| Dispersion correction | -0.035106763 | Eh |
Report data
This HTML file
