GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456491 |
| 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 | 1.727385 |
| F2 | C18 | 1.336317 |
| F3 | C18 | 1.337129 |
| F4 | C18 | 1.333123 |
| O5 | C15 | 1.339013 |
| O5 | C17 | 1.424522 |
| O6 | C15 | 1.204066 |
| O7 | C23 | 1.359990 |
| O7 | C26 | 1.376640 |
| N8 | C20 | 1.148607 |
| C9 | C12 | 1.508900 |
| C9 | C13 | 1.508590 |
| C9 | C10 | 1.501302 |
| C9 | C11 | 1.512106 |
| C10 | C14 | 1.468337 |
| C10 | H32 | 1.085010 |
| C10 | C11 | 1.517763 |
| C11 | C15 | 1.478323 |
| C11 | H33 | 1.084697 |
| C12 | H36 | 1.091473 |
| C12 | H34 | 1.091160 |
| C12 | H35 | 1.089303 |
| C13 | H37 | 1.091844 |
| C13 | H39 | 1.091304 |
| C13 | H38 | 1.090542 |
| C14 | C16 | 1.325980 |
| C14 | H40 | 1.082325 |
| C16 | C18 | 1.492754 |
| C17 | H41 | 1.093938 |
| C17 | C20 | 1.468037 |
| C17 | C19 | 1.507231 |
| C19 | C22 | 1.390079 |
| C19 | C21 | 1.387659 |
| C21 | H42 | 1.084478 |
| C21 | C23 | 1.390275 |
| C22 | H43 | 1.082485 |
| C22 | C24 | 1.385498 |
| C23 | C25 | 1.391125 |
| C24 | H44 | 1.082304 |
| C24 | C25 | 1.386923 |
| C25 | H45 | 1.081848 |
| C26 | C27 | 1.387360 |
| C26 | C28 | 1.385950 |
| C27 | C29 | 1.387185 |
| C27 | H46 | 1.082704 |
| C28 | H47 | 1.082881 |
| C28 | C30 | 1.388907 |
| C29 | H48 | 1.082435 |
| C29 | C31 | 1.389242 |
| C30 | H49 | 1.082571 |
| C30 | C31 | 1.388097 |
| C31 | H50 | 1.082326 |
Solvation input
| CPCM Dielectric | -0.03467938Eh |
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 | -1928.18507296 | Eh |
| Nuclear Repulsion | 3342.13458394 | Eh |
| Electronic Energy | -5270.31965691 | Eh |
| One Electron Energy | -9291.62289189 | Eh |
| Two Electron Energy | 4021.30323498 | Eh |
| Potential Energy | -3849.80236020 | Eh |
| Kinetic Energy | 1921.61728723 | Eh |
| Virial Ratio | 2.00341784 | |
| Dispersion correction | -0.029376722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.02917 | -12.44590 | -1.41673 |
| y | 3.25906 | -3.39786 | -0.13880 |
| z | -14.61183 | 15.59350 | 0.98166 |
| μ [Debye] | 4.39522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18507296 | Eh |
| Final Single Point Energy | -1928.21444968 | |
| CPCM Dielectric | -0.03467938 | Eh |
| Nuclear Repulsion | 3342.13458394 | Eh |
| Dispersion correction | -0.029376722 | Eh |
Report data
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