GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456465 |
| 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 | 1.722732 |
| F2 | C18 | 1.335513 |
| F3 | C18 | 1.338245 |
| F4 | C18 | 1.332604 |
| O5 | C15 | 1.344408 |
| O5 | C17 | 1.422069 |
| O6 | C15 | 1.203601 |
| O7 | C23 | 1.360643 |
| O7 | C26 | 1.368907 |
| N8 | C20 | 1.149081 |
| C9 | C13 | 1.509690 |
| C9 | C12 | 1.508268 |
| C9 | C10 | 1.486821 |
| C9 | C11 | 1.520904 |
| C10 | H32 | 1.086881 |
| C10 | C14 | 1.477192 |
| C10 | C11 | 1.525087 |
| C11 | H33 | 1.083174 |
| C11 | C15 | 1.470169 |
| C12 | H35 | 1.091009 |
| C12 | H34 | 1.091574 |
| C12 | H36 | 1.086785 |
| C13 | H37 | 1.090728 |
| C13 | H39 | 1.091619 |
| C13 | H38 | 1.091412 |
| C14 | C16 | 1.324839 |
| C14 | H40 | 1.083613 |
| C16 | C18 | 1.495344 |
| C17 | C19 | 1.512105 |
| C17 | H41 | 1.092632 |
| C17 | C20 | 1.466898 |
| C19 | C21 | 1.389217 |
| C19 | C22 | 1.389924 |
| C21 | C23 | 1.390014 |
| C21 | H42 | 1.082059 |
| C22 | C24 | 1.385567 |
| C22 | H43 | 1.082949 |
| C23 | C25 | 1.389209 |
| C24 | H44 | 1.082127 |
| C24 | C25 | 1.384278 |
| C25 | H45 | 1.082870 |
| C26 | C28 | 1.387702 |
| C26 | C27 | 1.389372 |
| C27 | C29 | 1.387586 |
| C27 | H46 | 1.082865 |
| C28 | H47 | 1.082333 |
| C28 | C30 | 1.387078 |
| C29 | H48 | 1.082280 |
| C29 | C31 | 1.388473 |
| C30 | H49 | 1.082436 |
| C30 | C31 | 1.387797 |
| C31 | H50 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03374230Eh |
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 | -1928.18178318 | Eh |
| Nuclear Repulsion | 3451.88075806 | Eh |
| Electronic Energy | -5380.06254123 | Eh |
| One Electron Energy | -9513.34096030 | Eh |
| Two Electron Energy | 4133.27841907 | Eh |
| Potential Energy | -3849.81971328 | Eh |
| Kinetic Energy | 1921.63793010 | Eh |
| Virial Ratio | 2.00340535 | |
| Dispersion correction | -0.030829301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.49462 | -9.87027 | 0.62435 |
| y | 14.31816 | -11.98540 | 2.33275 |
| z | -16.69229 | 18.09888 | 1.40660 |
| μ [Debye] | 7.10344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18178318 | Eh |
| Final Single Point Energy | -1928.21261248 | |
| CPCM Dielectric | -0.0337423 | Eh |
| Nuclear Repulsion | 3451.88075806 | Eh |
| Dispersion correction | -0.030829301 | Eh |
Report data
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