GENERAL INFO
| Title: | Silafluofen_CONF292_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444826 |
| 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 | 1.892968 |
| Si1 | C7 | 1.877669 |
| Si1 | C9 | 1.883954 |
| Si1 | C8 | 1.886378 |
| F2 | C21 | 1.334231 |
| O3 | C16 | 1.346175 |
| O3 | C22 | 1.412944 |
| O4 | C24 | 1.364302 |
| O4 | C19 | 1.358696 |
| C5 | H30 | 1.096709 |
| C5 | C6 | 1.526803 |
| C5 | H31 | 1.094996 |
| C6 | C10 | 1.533168 |
| C6 | H32 | 1.094460 |
| C6 | H33 | 1.094083 |
| C7 | C11 | 1.392742 |
| C7 | C12 | 1.398477 |
| C8 | H36 | 1.091203 |
| C8 | H34 | 1.090693 |
| C8 | H35 | 1.091507 |
| C9 | H37 | 1.091150 |
| C9 | H39 | 1.090918 |
| C9 | H38 | 1.091297 |
| C10 | H40 | 1.093502 |
| C10 | H41 | 1.093195 |
| C10 | C13 | 1.502988 |
| C11 | H42 | 1.084339 |
| C11 | C14 | 1.388343 |
| C12 | H43 | 1.083979 |
| C12 | C15 | 1.381461 |
| C13 | C17 | 1.391163 |
| C13 | C18 | 1.390266 |
| C14 | H44 | 1.081253 |
| C14 | C16 | 1.391047 |
| C15 | H45 | 1.082878 |
| C15 | C16 | 1.395091 |
| C17 | H46 | 1.084235 |
| C17 | C19 | 1.386352 |
| C18 | H47 | 1.082557 |
| C18 | C20 | 1.387183 |
| C19 | C21 | 1.388676 |
| C20 | C21 | 1.378840 |
| C20 | H48 | 1.081856 |
| C22 | C23 | 1.510245 |
| C22 | H49 | 1.096582 |
| C22 | H50 | 1.096518 |
| C23 | H51 | 1.089659 |
| C23 | H53 | 1.089291 |
| C23 | H52 | 1.089657 |
| C24 | C25 | 1.388990 |
| C24 | C26 | 1.389044 |
| C25 | H54 | 1.082017 |
| C25 | C27 | 1.384912 |
| C26 | C28 | 1.386965 |
| C26 | H55 | 1.082140 |
| C27 | H56 | 1.082115 |
| C27 | C29 | 1.387576 |
| C28 | H57 | 1.080675 |
| C28 | C29 | 1.386194 |
| C29 | H58 | 1.081907 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05026933 | Eh |
| Nuclear Repulsion | 2898.16063543 | Eh |
| Electronic Energy | -4408.21090476 | Eh |
| One Electron Energy | -7825.44942305 | Eh |
| Two Electron Energy | 3417.23851829 | Eh |
| Potential Energy | -3014.00870150 | Eh |
| Kinetic Energy | 1503.95843217 | Eh |
| Virial Ratio | 2.00405054 | |
| Dispersion correction | -0.031262957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.12157 | 12.79693 | -0.32464 |
| y | 24.73502 | -24.15262 | 0.58240 |
| z | 20.02701 | -18.89539 | 1.13162 |
| μ [Debye] | 3.33852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05026933 | Eh |
| Final Single Point Energy | -1510.08153229 | |
| Nuclear Repulsion | 2898.16063543 | Eh |
| Dispersion correction | -0.031262957 | Eh |
Report data
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