GENERAL INFO
| Title: | Cyfluthrin_beta_CONF300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455547 |
| 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 | 1.718801 |
| Cl2 | C15 | 1.719744 |
| F3 | C23 | 1.335545 |
| O4 | C16 | 1.418974 |
| O4 | C14 | 1.345642 |
| O5 | C14 | 1.203780 |
| O6 | C24 | 1.369727 |
| O6 | C21 | 1.358919 |
| N7 | C18 | 1.148307 |
| C8 | C11 | 1.508100 |
| C8 | C10 | 1.525312 |
| C8 | C12 | 1.509018 |
| C8 | C9 | 1.489884 |
| C9 | H30 | 1.087727 |
| C9 | C10 | 1.509744 |
| C9 | C13 | 1.479505 |
| C10 | H31 | 1.084133 |
| C10 | C14 | 1.469974 |
| C11 | H33 | 1.088163 |
| C11 | H32 | 1.091864 |
| C11 | H34 | 1.092055 |
| C12 | H35 | 1.090855 |
| C12 | H36 | 1.092274 |
| C12 | H37 | 1.091493 |
| C13 | C15 | 1.324818 |
| C13 | H38 | 1.084164 |
| C16 | H39 | 1.095405 |
| C16 | C18 | 1.465701 |
| C16 | C17 | 1.510594 |
| C17 | C20 | 1.388945 |
| C17 | C19 | 1.386987 |
| C19 | H40 | 1.083550 |
| C19 | C21 | 1.384670 |
| C20 | C22 | 1.385372 |
| C20 | H41 | 1.082208 |
| C21 | C23 | 1.389656 |
| C22 | H42 | 1.082306 |
| C22 | C23 | 1.378594 |
| C24 | C25 | 1.387827 |
| C24 | C26 | 1.388345 |
| C25 | H43 | 1.083081 |
| C25 | C27 | 1.388775 |
| C26 | H44 | 1.082747 |
| C26 | C28 | 1.385751 |
| C27 | H45 | 1.082418 |
| C27 | C29 | 1.387051 |
| C28 | H46 | 1.082366 |
| C28 | C29 | 1.388757 |
| C29 | H47 | 1.081773 |
Solvation input
| CPCM Dielectric | -0.03233233Eh |
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 | -2149.93691922 | Eh |
| Nuclear Repulsion | 2910.12194022 | Eh |
| Electronic Energy | -5060.05885944 | Eh |
| One Electron Energy | -8733.48172093 | Eh |
| Two Electron Energy | 3673.42286149 | Eh |
| Potential Energy | -4293.42056660 | Eh |
| Kinetic Energy | 2143.48364738 | Eh |
| Virial Ratio | 2.00301065 | |
| Dispersion correction | -0.024904116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.65834 | 0.64509 | -2.01325 |
| y | -29.66971 | 28.66491 | -1.00481 |
| z | 11.33590 | -10.02114 | 1.31476 |
| μ [Debye] | 6.62402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93691922 | Eh |
| Final Single Point Energy | -2149.96182334 | |
| CPCM Dielectric | -0.03233233 | Eh |
| Nuclear Repulsion | 2910.12194022 | Eh |
| Dispersion correction | -0.024904116 | Eh |
Report data
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