GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF195_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456358 |
| 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 | 1.729721 |
| F2 | C18 | 1.331970 |
| F3 | C18 | 1.337691 |
| F4 | C18 | 1.337446 |
| O5 | C15 | 1.345876 |
| O5 | C17 | 1.415569 |
| O6 | C15 | 1.202978 |
| O7 | C23 | 1.361255 |
| O7 | C26 | 1.369294 |
| N8 | C20 | 1.148462 |
| C9 | C12 | 1.508129 |
| C9 | C10 | 1.503306 |
| C9 | C11 | 1.512369 |
| C9 | C13 | 1.510132 |
| C10 | C11 | 1.527013 |
| C10 | H32 | 1.083155 |
| C10 | C14 | 1.463412 |
| C11 | H33 | 1.083208 |
| C11 | C15 | 1.472282 |
| C12 | H34 | 1.091241 |
| C12 | H36 | 1.085993 |
| C12 | H35 | 1.091244 |
| C13 | H39 | 1.091485 |
| C13 | H38 | 1.090452 |
| C13 | H37 | 1.091246 |
| C14 | C16 | 1.328945 |
| C14 | H40 | 1.081834 |
| C16 | C18 | 1.495485 |
| C17 | H41 | 1.095371 |
| C17 | C19 | 1.514846 |
| C17 | C20 | 1.465642 |
| C19 | C22 | 1.387943 |
| C19 | C21 | 1.388204 |
| C21 | H42 | 1.083636 |
| C21 | C23 | 1.388965 |
| C22 | C24 | 1.387571 |
| C22 | H43 | 1.081923 |
| C23 | C25 | 1.389073 |
| C24 | H44 | 1.082033 |
| C24 | C25 | 1.384731 |
| C25 | H45 | 1.082795 |
| C26 | C27 | 1.388075 |
| C26 | C28 | 1.389915 |
| C27 | H46 | 1.082986 |
| C27 | C29 | 1.387252 |
| C28 | H47 | 1.082893 |
| C28 | C30 | 1.387693 |
| C29 | C31 | 1.388001 |
| C29 | H48 | 1.082456 |
| C30 | H49 | 1.082460 |
| C30 | C31 | 1.388460 |
| C31 | H50 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.03161229Eh |
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 | -1928.18693204 | Eh |
| Nuclear Repulsion | 3061.88126503 | Eh |
| Electronic Energy | -4990.06819707 | Eh |
| One Electron Energy | -8730.54304741 | Eh |
| Two Electron Energy | 3740.47485034 | Eh |
| Potential Energy | -3849.78936329 | Eh |
| Kinetic Energy | 1921.60243125 | Eh |
| Virial Ratio | 2.00342657 | |
| Dispersion correction | -0.024368531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.31280 | -41.72342 | 1.58938 |
| y | -22.11810 | 22.32120 | 0.20310 |
| z | 7.17446 | -8.18043 | -1.00598 |
| μ [Debye] | 4.80888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18693204 | Eh |
| Final Single Point Energy | -1928.21130057 | |
| CPCM Dielectric | -0.03161229 | Eh |
| Nuclear Repulsion | 3061.88126503 | Eh |
| Dispersion correction | -0.024368531 | Eh |
Report data
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