GENERAL INFO
| Title: | Cyfluthrin_beta_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455593 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720778 |
| Cl2 | C15 | 1.723666 |
| F3 | C23 | 1.336429 |
| O4 | C16 | 1.419762 |
| O4 | C14 | 1.345491 |
| O5 | C14 | 1.203218 |
| O6 | C21 | 1.355998 |
| O6 | C24 | 1.373200 |
| N7 | C18 | 1.147920 |
| C8 | C11 | 1.508748 |
| C8 | C9 | 1.498551 |
| C8 | C10 | 1.516510 |
| C8 | C12 | 1.510325 |
| C9 | H30 | 1.084116 |
| C9 | C10 | 1.522560 |
| C9 | C13 | 1.466602 |
| C10 | H31 | 1.083910 |
| C10 | C14 | 1.471263 |
| C11 | H32 | 1.087163 |
| C11 | H33 | 1.091443 |
| C11 | H34 | 1.091415 |
| C12 | H36 | 1.091295 |
| C12 | H37 | 1.091184 |
| C12 | H35 | 1.089477 |
| C13 | H38 | 1.083344 |
| C13 | C15 | 1.326907 |
| C16 | C17 | 1.513046 |
| C16 | H39 | 1.093330 |
| C16 | C18 | 1.467311 |
| C17 | C20 | 1.385697 |
| C17 | C19 | 1.391178 |
| C19 | H40 | 1.083664 |
| C19 | C21 | 1.384868 |
| C20 | C22 | 1.387567 |
| C20 | H41 | 1.081806 |
| C21 | C23 | 1.390849 |
| C22 | H42 | 1.082254 |
| C22 | C23 | 1.375679 |
| C24 | C25 | 1.386424 |
| C24 | C26 | 1.389371 |
| C25 | H43 | 1.082848 |
| C25 | C27 | 1.388246 |
| C26 | H44 | 1.083392 |
| C26 | C28 | 1.387039 |
| C27 | H45 | 1.082464 |
| C27 | C29 | 1.387555 |
| C28 | C29 | 1.388551 |
| C28 | H46 | 1.081634 |
| C29 | H47 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03306316Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93721764 | Eh |
| Nuclear Repulsion | 3064.44125378 | Eh |
| Electronic Energy | -5214.37847141 | Eh |
| One Electron Energy | -9042.01528671 | Eh |
| Two Electron Energy | 3827.63681530 | Eh |
| Potential Energy | -4293.40660701 | Eh |
| Kinetic Energy | 2143.46938937 | Eh |
| Virial Ratio | 2.00301746 | |
| Dispersion correction | -0.027098182 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.58349 | 0.97077 | -1.61272 |
| y | 19.55198 | -19.46352 | 0.08845 |
| z | -15.16185 | 13.10009 | -2.06176 |
| μ [Debye] | 6.65716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93721764 | Eh |
| Final Single Point Energy | -2149.96431582 | |
| CPCM Dielectric | -0.03306316 | Eh |
| Nuclear Repulsion | 3064.44125378 | Eh |
| Dispersion correction | -0.027098182 | Eh |
Report data
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