GENERAL INFO
| Title: | Silafluofen_CONF299_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407286 |
| 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 | 1.884175 |
| Si1 | C5 | 1.893540 |
| Si1 | C7 | 1.881485 |
| Si1 | C9 | 1.880578 |
| F2 | C21 | 1.342158 |
| O3 | C22 | 1.422583 |
| O3 | C16 | 1.350152 |
| O4 | C24 | 1.372617 |
| O4 | C19 | 1.366436 |
| C5 | C6 | 1.531629 |
| C5 | H30 | 1.095828 |
| C5 | H31 | 1.095610 |
| C6 | H32 | 1.093122 |
| C6 | C10 | 1.526850 |
| C6 | H33 | 1.094568 |
| C7 | C12 | 1.401527 |
| C7 | C11 | 1.391716 |
| C8 | H35 | 1.091605 |
| C8 | H34 | 1.092444 |
| C8 | H36 | 1.092026 |
| C9 | H39 | 1.091783 |
| C9 | H37 | 1.091719 |
| C9 | H38 | 1.092012 |
| C10 | H41 | 1.093676 |
| C10 | H40 | 1.094878 |
| C10 | C13 | 1.507007 |
| C11 | H42 | 1.084351 |
| C11 | C14 | 1.392480 |
| C12 | C15 | 1.381101 |
| C12 | H43 | 1.085456 |
| C13 | C18 | 1.393860 |
| C13 | C17 | 1.391152 |
| C14 | H44 | 1.081696 |
| C14 | C16 | 1.391325 |
| C15 | C16 | 1.397059 |
| C15 | H45 | 1.083450 |
| C17 | C19 | 1.388056 |
| C17 | H46 | 1.083121 |
| C18 | H47 | 1.082518 |
| C18 | C20 | 1.386097 |
| C19 | C21 | 1.385324 |
| C20 | H48 | 1.082757 |
| C20 | C21 | 1.378342 |
| C22 | C23 | 1.508383 |
| C22 | H49 | 1.094667 |
| C22 | H50 | 1.094878 |
| C23 | H53 | 1.090233 |
| C23 | H52 | 1.089617 |
| C23 | H51 | 1.090299 |
| C24 | C25 | 1.389276 |
| C24 | C26 | 1.387706 |
| C25 | H54 | 1.082851 |
| C25 | C27 | 1.387930 |
| C26 | C28 | 1.387358 |
| C26 | H55 | 1.082637 |
| C27 | C29 | 1.388582 |
| C27 | H56 | 1.082070 |
| C28 | H57 | 1.082080 |
| C28 | C29 | 1.388201 |
| C29 | H58 | 1.081645 |
Solvation input
| CPCM Dielectric | -0.02983121Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05178673 | Eh |
| Nuclear Repulsion | 3002.12736151 | Eh |
| Electronic Energy | -4512.17914823 | Eh |
| One Electron Energy | -8034.83328379 | Eh |
| Two Electron Energy | 3522.65413555 | Eh |
| Potential Energy | -3013.95533411 | Eh |
| Kinetic Energy | 1503.90354739 | Eh |
| Virial Ratio | 2.00408819 | |
| Dispersion correction | -0.035278142 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.76965 | 25.14614 | -1.62351 |
| y | 6.86894 | -5.84437 | 1.02457 |
| z | 6.45108 | -6.56647 | -0.11539 |
| μ [Debye] | 4.88848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05178673 | Eh |
| Final Single Point Energy | -1510.08706487 | |
| CPCM Dielectric | -0.02983121 | Eh |
| Nuclear Repulsion | 3002.12736151 | Eh |
| Dispersion correction | -0.035278142 | Eh |
Report data
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