GENERAL INFO
| Title: | Cyfluthrin_beta_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455486 |
| 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 | 1.721541 |
| Cl2 | C15 | 1.723421 |
| F3 | C23 | 1.336549 |
| O4 | C16 | 1.427934 |
| O4 | C14 | 1.342977 |
| O5 | C14 | 1.204005 |
| O6 | C24 | 1.372661 |
| O6 | C21 | 1.353456 |
| N7 | C18 | 1.148140 |
| C8 | C11 | 1.508559 |
| C8 | C12 | 1.509630 |
| C8 | C10 | 1.517444 |
| C8 | C9 | 1.501536 |
| C9 | C13 | 1.467720 |
| C9 | C10 | 1.516804 |
| C9 | H30 | 1.084028 |
| C10 | H31 | 1.084127 |
| C10 | C14 | 1.473182 |
| C11 | H34 | 1.092062 |
| C11 | H32 | 1.091793 |
| C11 | H33 | 1.087535 |
| C12 | H36 | 1.091394 |
| C12 | H37 | 1.089297 |
| C12 | H35 | 1.091819 |
| C13 | H38 | 1.083524 |
| C13 | C15 | 1.327061 |
| C16 | C17 | 1.508030 |
| C16 | H39 | 1.094246 |
| C16 | C18 | 1.464145 |
| C17 | C20 | 1.388709 |
| C17 | C19 | 1.390950 |
| C19 | H40 | 1.082417 |
| C19 | C21 | 1.386465 |
| C20 | H41 | 1.082664 |
| C20 | C22 | 1.386216 |
| C21 | C23 | 1.391325 |
| C22 | H42 | 1.082049 |
| C22 | C23 | 1.376883 |
| C24 | C25 | 1.385919 |
| C24 | C26 | 1.388767 |
| C25 | H43 | 1.082612 |
| C25 | C27 | 1.387626 |
| C26 | H44 | 1.083080 |
| C26 | C28 | 1.387244 |
| C27 | H45 | 1.082074 |
| C27 | C29 | 1.387627 |
| C28 | H46 | 1.082462 |
| C28 | C29 | 1.388727 |
| C29 | H47 | 1.081883 |
Solvation input
| CPCM Dielectric | -0.03057793Eh |
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 | -2149.93902080 | Eh |
| Nuclear Repulsion | 2879.12442488 | Eh |
| Electronic Energy | -5029.06344568 | Eh |
| One Electron Energy | -8671.30183778 | Eh |
| Two Electron Energy | 3642.23839209 | Eh |
| Potential Energy | -4293.39477262 | Eh |
| Kinetic Energy | 2143.45575182 | Eh |
| Virial Ratio | 2.00302468 | |
| Dispersion correction | -0.023303451 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.73674 | -10.16560 | -0.42886 |
| y | -18.49755 | 17.86027 | -0.63728 |
| z | 6.89245 | -5.86189 | 1.03056 |
| μ [Debye] | 3.26707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9390208 | Eh |
| Final Single Point Energy | -2149.96232425 | |
| CPCM Dielectric | -0.03057793 | Eh |
| Nuclear Repulsion | 2879.12442488 | Eh |
| Dispersion correction | -0.023303451 | Eh |
Report data
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