GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF225_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456375 |
| 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 | 1.721834 |
| F2 | C18 | 1.332327 |
| F3 | C18 | 1.334990 |
| F4 | C18 | 1.339649 |
| O5 | C17 | 1.422607 |
| O5 | C15 | 1.344976 |
| O6 | C15 | 1.203605 |
| O7 | C23 | 1.359699 |
| O7 | C26 | 1.373289 |
| N8 | C20 | 1.148806 |
| C9 | C12 | 1.507902 |
| C9 | C10 | 1.486352 |
| C9 | C13 | 1.509974 |
| C9 | C11 | 1.522374 |
| C10 | H32 | 1.087123 |
| C10 | C14 | 1.476867 |
| C10 | C11 | 1.523476 |
| C11 | H33 | 1.083195 |
| C11 | C15 | 1.470551 |
| C12 | H35 | 1.091166 |
| C12 | H36 | 1.087059 |
| C12 | H34 | 1.091773 |
| C13 | H37 | 1.091671 |
| C13 | H38 | 1.090638 |
| C13 | H39 | 1.091235 |
| C14 | H40 | 1.084156 |
| C14 | C16 | 1.325088 |
| C16 | C18 | 1.496091 |
| C17 | C19 | 1.511692 |
| C17 | C20 | 1.467109 |
| C17 | H41 | 1.092853 |
| C19 | C22 | 1.392563 |
| C19 | C21 | 1.384425 |
| C21 | H42 | 1.083116 |
| C21 | C23 | 1.391849 |
| C22 | C24 | 1.383192 |
| C22 | H43 | 1.082996 |
| C23 | C25 | 1.387589 |
| C24 | H44 | 1.082183 |
| C24 | C25 | 1.388473 |
| C25 | H45 | 1.082058 |
| C26 | C27 | 1.385604 |
| C26 | C28 | 1.387895 |
| C27 | H46 | 1.082367 |
| C27 | C29 | 1.388651 |
| C28 | H47 | 1.083227 |
| C28 | C30 | 1.387209 |
| C29 | C31 | 1.387623 |
| C29 | H48 | 1.082369 |
| C30 | C31 | 1.389180 |
| C30 | H49 | 1.082320 |
| C31 | H50 | 1.082122 |
Solvation input
| CPCM Dielectric | -0.03408820Eh |
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 | -1928.18146932 | Eh |
| Nuclear Repulsion | 3414.89428416 | Eh |
| Electronic Energy | -5343.07575348 | Eh |
| One Electron Energy | -9439.18306634 | Eh |
| Two Electron Energy | 4096.10731286 | Eh |
| Potential Energy | -3849.82852299 | Eh |
| Kinetic Energy | 1921.64705367 | Eh |
| Virial Ratio | 2.00340042 | |
| Dispersion correction | -0.030687746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.16181 | -11.46112 | -0.29930 |
| y | 10.85392 | -9.53929 | 1.31463 |
| z | 2.10271 | 0.76912 | 2.87183 |
| μ [Debye] | 8.06405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18146932 | Eh |
| Final Single Point Energy | -1928.21215707 | |
| CPCM Dielectric | -0.0340882 | Eh |
| Nuclear Repulsion | 3414.89428416 | Eh |
| Dispersion correction | -0.030687746 | Eh |
Report data
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