GENERAL INFO
| Title: | Silafluofen_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444546 |
| 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 | 1.881367 |
| Si1 | C9 | 1.882964 |
| Si1 | C7 | 1.884734 |
| Si1 | C5 | 1.886797 |
| F2 | C21 | 1.342012 |
| O3 | C22 | 1.424269 |
| O3 | C16 | 1.351430 |
| O4 | C19 | 1.362786 |
| O4 | C24 | 1.371812 |
| C5 | H31 | 1.096240 |
| C5 | H30 | 1.093119 |
| C5 | C6 | 1.534447 |
| C6 | H33 | 1.095655 |
| C6 | H32 | 1.091513 |
| C6 | C10 | 1.531610 |
| C7 | C12 | 1.395725 |
| C7 | C11 | 1.397956 |
| C8 | H34 | 1.091608 |
| C8 | H35 | 1.091999 |
| C8 | H36 | 1.091600 |
| C9 | H37 | 1.091946 |
| C9 | H38 | 1.092005 |
| C9 | H39 | 1.091608 |
| C10 | H40 | 1.092835 |
| C10 | H41 | 1.092355 |
| C10 | C13 | 1.503960 |
| C11 | H42 | 1.084090 |
| C11 | C14 | 1.384830 |
| C12 | C15 | 1.388845 |
| C12 | H43 | 1.085052 |
| C13 | C18 | 1.390339 |
| C13 | C17 | 1.394544 |
| C14 | C16 | 1.394713 |
| C14 | H44 | 1.083542 |
| C15 | C16 | 1.393560 |
| C15 | H45 | 1.081582 |
| C17 | H46 | 1.084152 |
| C17 | C19 | 1.384578 |
| C18 | C20 | 1.390053 |
| C18 | H47 | 1.082474 |
| C19 | C21 | 1.388766 |
| C20 | H48 | 1.082438 |
| C20 | C21 | 1.375429 |
| C22 | H50 | 1.089694 |
| C22 | H49 | 1.092861 |
| C22 | C23 | 1.513665 |
| C23 | H52 | 1.090296 |
| C23 | H53 | 1.089915 |
| C23 | H51 | 1.090177 |
| C24 | C25 | 1.389309 |
| C24 | C26 | 1.387246 |
| C25 | H54 | 1.082560 |
| C25 | C27 | 1.386796 |
| C26 | H55 | 1.082158 |
| C26 | C28 | 1.387933 |
| C27 | C29 | 1.388926 |
| C27 | H56 | 1.081976 |
| C28 | C29 | 1.387949 |
| C28 | H57 | 1.082192 |
| C29 | H58 | 1.081642 |
Solvation input
| CPCM Dielectric | -0.02654838Eh |
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 | -1510.05156930 | Eh |
| Nuclear Repulsion | 3047.37314408 | Eh |
| Electronic Energy | -4557.42471338 | Eh |
| One Electron Energy | -8126.35402675 | Eh |
| Two Electron Energy | 3568.92931338 | Eh |
| Potential Energy | -3013.97593047 | Eh |
| Kinetic Energy | 1503.92436117 | Eh |
| Virial Ratio | 2.00407415 | |
| Dispersion correction | -0.036046849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.30521 | 19.44909 | -0.85612 |
| y | 5.12685 | -5.85467 | -0.72782 |
| z | 13.15234 | -13.29771 | -0.14537 |
| μ [Debye] | 2.87998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0515693 | Eh |
| Final Single Point Energy | -1510.08761615 | |
| CPCM Dielectric | -0.02654838 | Eh |
| Nuclear Repulsion | 3047.37314408 | Eh |
| Dispersion correction | -0.036046849 | Eh |
Report data
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