GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF346_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456419 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.729740 |
| F2 | C18 | 1.332271 |
| F3 | C18 | 1.338535 |
| F4 | C18 | 1.335956 |
| O5 | C15 | 1.344204 |
| O5 | C17 | 1.420373 |
| O6 | C15 | 1.203585 |
| O7 | C23 | 1.360724 |
| O7 | C26 | 1.372207 |
| N8 | C20 | 1.148727 |
| C9 | C13 | 1.509839 |
| C9 | C11 | 1.513937 |
| C9 | C10 | 1.504369 |
| C9 | C12 | 1.507777 |
| C10 | C11 | 1.523925 |
| C10 | H32 | 1.083638 |
| C10 | C14 | 1.464519 |
| C11 | H33 | 1.083913 |
| C11 | C15 | 1.473335 |
| C12 | H36 | 1.087308 |
| C12 | H35 | 1.091487 |
| C12 | H34 | 1.091342 |
| C13 | H37 | 1.091495 |
| C13 | H39 | 1.091398 |
| C13 | H38 | 1.090722 |
| C14 | H40 | 1.080614 |
| C14 | C16 | 1.328675 |
| C16 | C18 | 1.496071 |
| C17 | H41 | 1.094044 |
| C17 | C19 | 1.507420 |
| C17 | C20 | 1.468994 |
| C19 | C22 | 1.387376 |
| C19 | C21 | 1.388880 |
| C21 | C23 | 1.387077 |
| C21 | H42 | 1.083975 |
| C22 | H43 | 1.082572 |
| C22 | C24 | 1.387634 |
| C23 | C25 | 1.391908 |
| C24 | H44 | 1.082028 |
| C24 | C25 | 1.385310 |
| C25 | H45 | 1.082348 |
| C26 | C27 | 1.385713 |
| C26 | C28 | 1.388912 |
| C27 | C29 | 1.388517 |
| C27 | H46 | 1.082960 |
| C28 | H47 | 1.083292 |
| C28 | C30 | 1.387144 |
| C29 | C31 | 1.387882 |
| C29 | H48 | 1.082325 |
| C30 | C31 | 1.389192 |
| C30 | H49 | 1.082512 |
| C31 | H50 | 1.082114 |
Solvation input
| CPCM Dielectric | -0.03448637Eh |
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 | -1928.18833996 | Eh |
| Nuclear Repulsion | 3015.65483110 | Eh |
| Electronic Energy | -4943.84317106 | Eh |
| One Electron Energy | -8638.71001867 | Eh |
| Two Electron Energy | 3694.86684762 | Eh |
| Potential Energy | -3849.79874177 | Eh |
| Kinetic Energy | 1921.61040181 | Eh |
| Virial Ratio | 2.00342314 | |
| Dispersion correction | -0.023430570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.29192 | -23.28331 | 1.00860 |
| y | -24.83291 | 24.73643 | -0.09648 |
| z | 51.55326 | -46.95972 | 4.59353 |
| μ [Debye] | 11.95649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18833996 | Eh |
| Final Single Point Energy | -1928.21177053 | |
| CPCM Dielectric | -0.03448637 | Eh |
| Nuclear Repulsion | 3015.6548311 | Eh |
| Dispersion correction | -0.023430570 | Eh |
Report data
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