GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF233_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456379 |
| 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 | 1.727686 |
| F2 | C18 | 1.332891 |
| F3 | C18 | 1.338282 |
| F4 | C18 | 1.336176 |
| O5 | C17 | 1.424664 |
| O5 | C15 | 1.337762 |
| O6 | C15 | 1.203231 |
| O7 | C26 | 1.372939 |
| O7 | C23 | 1.361412 |
| N8 | C20 | 1.148469 |
| C9 | C13 | 1.507992 |
| C9 | C10 | 1.504518 |
| C9 | C11 | 1.509417 |
| C9 | C12 | 1.509496 |
| C10 | C14 | 1.468594 |
| C10 | H32 | 1.084906 |
| C10 | C11 | 1.516486 |
| C11 | C15 | 1.478382 |
| C11 | H33 | 1.084955 |
| C12 | H35 | 1.091081 |
| C12 | H36 | 1.089651 |
| C12 | H34 | 1.091476 |
| C13 | H39 | 1.090521 |
| C13 | H37 | 1.091361 |
| C13 | H38 | 1.091669 |
| C14 | H40 | 1.082385 |
| C14 | C16 | 1.326652 |
| C16 | C18 | 1.494102 |
| C17 | H41 | 1.093757 |
| C17 | C20 | 1.466974 |
| C17 | C19 | 1.505763 |
| C19 | C22 | 1.388977 |
| C19 | C21 | 1.388417 |
| C21 | H42 | 1.083371 |
| C21 | C23 | 1.389151 |
| C22 | H43 | 1.083018 |
| C22 | C24 | 1.386762 |
| C23 | C25 | 1.388760 |
| C24 | C25 | 1.385813 |
| C24 | H44 | 1.081880 |
| C25 | H45 | 1.082826 |
| C26 | C27 | 1.385925 |
| C26 | C28 | 1.389299 |
| C27 | C29 | 1.388686 |
| C27 | H46 | 1.082849 |
| C28 | C30 | 1.386953 |
| C28 | H47 | 1.083246 |
| C29 | C31 | 1.387496 |
| C29 | H48 | 1.082358 |
| C30 | C31 | 1.389189 |
| C30 | H49 | 1.082420 |
| C31 | H50 | 1.082109 |
Solvation input
| CPCM Dielectric | -0.03461789Eh |
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 | -1928.18496132 | Eh |
| Nuclear Repulsion | 3287.36304774 | Eh |
| Electronic Energy | -5215.54800906 | Eh |
| One Electron Energy | -9181.81037063 | Eh |
| Two Electron Energy | 3966.26236157 | Eh |
| Potential Energy | -3849.81256677 | Eh |
| Kinetic Energy | 1921.62760545 | Eh |
| Virial Ratio | 2.00341240 | |
| Dispersion correction | -0.028058729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.50403 | -15.61856 | -1.11453 |
| y | 9.59419 | -9.31566 | 0.27852 |
| z | 23.22591 | -22.77422 | 0.45169 |
| μ [Debye] | 3.13763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18496132 | Eh |
| Final Single Point Energy | -1928.21302004 | |
| CPCM Dielectric | -0.03461789 | Eh |
| Nuclear Repulsion | 3287.36304774 | Eh |
| Dispersion correction | -0.028058729 | Eh |
Report data
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