GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF364_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456429 |
| 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 | 1.725043 |
| F2 | C18 | 1.331894 |
| F3 | C18 | 1.336857 |
| F4 | C18 | 1.336414 |
| O5 | C17 | 1.416454 |
| O5 | C15 | 1.346523 |
| O6 | C15 | 1.203187 |
| O7 | C26 | 1.369432 |
| O7 | C23 | 1.363143 |
| N8 | C20 | 1.148511 |
| C9 | C10 | 1.486475 |
| C9 | C11 | 1.522010 |
| C9 | C12 | 1.507897 |
| C9 | C13 | 1.509609 |
| C10 | H32 | 1.086967 |
| C10 | C11 | 1.522683 |
| C10 | C14 | 1.476759 |
| C11 | H33 | 1.083212 |
| C11 | C15 | 1.470234 |
| C12 | H36 | 1.091717 |
| C12 | H34 | 1.091023 |
| C12 | H35 | 1.086988 |
| C13 | H39 | 1.091361 |
| C13 | H37 | 1.091585 |
| C13 | H38 | 1.090636 |
| C14 | H40 | 1.083624 |
| C14 | C16 | 1.325174 |
| C16 | C18 | 1.495591 |
| C17 | H41 | 1.095328 |
| C17 | C20 | 1.464668 |
| C17 | C19 | 1.513201 |
| C19 | C21 | 1.386531 |
| C19 | C22 | 1.389638 |
| C21 | C23 | 1.389668 |
| C21 | H42 | 1.083852 |
| C22 | H43 | 1.082288 |
| C22 | C24 | 1.386156 |
| C23 | C25 | 1.387184 |
| C24 | H44 | 1.081984 |
| C24 | C25 | 1.386401 |
| C25 | H45 | 1.082651 |
| C26 | C28 | 1.389721 |
| C26 | C27 | 1.387491 |
| C27 | H46 | 1.082893 |
| C27 | C29 | 1.387563 |
| C28 | H47 | 1.083041 |
| C28 | C30 | 1.387456 |
| C29 | C31 | 1.387925 |
| C29 | H48 | 1.082415 |
| C30 | H49 | 1.082420 |
| C30 | C31 | 1.388629 |
| C31 | H50 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03290296Eh |
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 | -1928.18517644 | Eh |
| Nuclear Repulsion | 3164.64213341 | Eh |
| Electronic Energy | -5092.82730986 | Eh |
| One Electron Energy | -8936.91823967 | Eh |
| Two Electron Energy | 3844.09092981 | Eh |
| Potential Energy | -3849.81378631 | Eh |
| Kinetic Energy | 1921.62860987 | Eh |
| Virial Ratio | 2.00341198 | |
| Dispersion correction | -0.025761187 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.89724 | -38.46976 | 1.42748 |
| y | -11.82555 | 12.84081 | 1.01526 |
| z | -1.64242 | 0.02188 | -1.62054 |
| μ [Debye] | 6.06559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18517644 | Eh |
| Final Single Point Energy | -1928.21093763 | |
| CPCM Dielectric | -0.03290296 | Eh |
| Nuclear Repulsion | 3164.64213341 | Eh |
| Dispersion correction | -0.025761187 | Eh |
Report data
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