GENERAL INFO
| Title: | Cypermethrin_beta_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457217 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721090 |
| Cl2 | C14 | 1.719754 |
| O3 | C13 | 1.345473 |
| O3 | C15 | 1.426673 |
| O4 | C13 | 1.204745 |
| O5 | C23 | 1.373120 |
| O5 | C20 | 1.360157 |
| N6 | C17 | 1.148834 |
| C7 | C9 | 1.520038 |
| C7 | C10 | 1.507914 |
| C7 | C11 | 1.509093 |
| C7 | C8 | 1.487465 |
| C8 | C9 | 1.517932 |
| C8 | H29 | 1.087260 |
| C8 | C12 | 1.478629 |
| C9 | H30 | 1.083714 |
| C9 | C13 | 1.469283 |
| C10 | H32 | 1.087732 |
| C10 | H31 | 1.091685 |
| C10 | H33 | 1.091337 |
| C11 | H36 | 1.091237 |
| C11 | H34 | 1.090637 |
| C11 | H35 | 1.091894 |
| C12 | C14 | 1.325967 |
| C12 | H37 | 1.083957 |
| C15 | H38 | 1.093698 |
| C15 | C17 | 1.462767 |
| C15 | C16 | 1.509414 |
| C16 | C19 | 1.389204 |
| C16 | C18 | 1.389258 |
| C18 | H39 | 1.082469 |
| C18 | C20 | 1.389902 |
| C19 | C21 | 1.386406 |
| C19 | H40 | 1.083064 |
| C20 | C22 | 1.389460 |
| C21 | C22 | 1.385034 |
| C21 | H41 | 1.081984 |
| C22 | H42 | 1.082812 |
| C23 | C24 | 1.388808 |
| C23 | C25 | 1.385775 |
| C24 | H43 | 1.083557 |
| C24 | C26 | 1.386647 |
| C25 | C27 | 1.388834 |
| C25 | H44 | 1.082930 |
| C26 | C28 | 1.389739 |
| C26 | H45 | 1.082456 |
| C27 | H46 | 1.082577 |
| C27 | C28 | 1.387711 |
| C28 | H47 | 1.082091 |
Solvation input
| CPCM Dielectric | -0.02872263Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68325187 | Eh |
| Nuclear Repulsion | 2880.51145236 | Eh |
| Electronic Energy | -4931.19470424 | Eh |
| One Electron Energy | -8537.03513959 | Eh |
| Two Electron Energy | 3605.84043535 | Eh |
| Potential Energy | -4095.15953180 | Eh |
| Kinetic Energy | 2044.47627993 | Eh |
| Virial Ratio | 2.00303597 | |
| Dispersion correction | -0.026508867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.02506 | -1.75959 | -1.73454 |
| y | -7.82827 | 7.49092 | -0.33734 |
| z | 22.44583 | -22.09162 | 0.35421 |
| μ [Debye] | 4.58079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68325187 | Eh |
| Final Single Point Energy | -2050.70976074 | |
| CPCM Dielectric | -0.02872263 | Eh |
| Nuclear Repulsion | 2880.51145236 | Eh |
| Dispersion correction | -0.026508867 | Eh |
Report data
This HTML file
