GENERAL INFO
| Title: | Cypermethrin_zeta_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458183 |
| 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 | 1.721264 |
| Cl2 | C14 | 1.722818 |
| O3 | C15 | 1.419026 |
| O3 | C13 | 1.343976 |
| O4 | C13 | 1.202780 |
| O5 | C20 | 1.364094 |
| O5 | C23 | 1.368930 |
| N6 | C17 | 1.148712 |
| C7 | C11 | 1.509177 |
| C7 | C8 | 1.504262 |
| C7 | C10 | 1.508948 |
| C7 | C9 | 1.518886 |
| C8 | C12 | 1.468001 |
| C8 | H29 | 1.083866 |
| C8 | C9 | 1.511007 |
| C9 | H30 | 1.084716 |
| C9 | C13 | 1.473791 |
| C10 | H32 | 1.088222 |
| C10 | H31 | 1.091401 |
| C10 | H33 | 1.091750 |
| C11 | H36 | 1.089270 |
| C11 | H34 | 1.091534 |
| C11 | H35 | 1.091139 |
| C12 | C14 | 1.326599 |
| C12 | H37 | 1.083603 |
| C15 | C16 | 1.512982 |
| C15 | H38 | 1.095151 |
| C15 | C17 | 1.464474 |
| C16 | C19 | 1.386130 |
| C16 | C18 | 1.388683 |
| C18 | C20 | 1.385768 |
| C18 | H39 | 1.083569 |
| C19 | H40 | 1.082606 |
| C19 | C21 | 1.387966 |
| C20 | C22 | 1.390563 |
| C21 | C22 | 1.385227 |
| C21 | H41 | 1.081756 |
| C22 | H42 | 1.082705 |
| C23 | C25 | 1.387164 |
| C23 | C24 | 1.389286 |
| C24 | H43 | 1.082828 |
| C24 | C26 | 1.387253 |
| C25 | H44 | 1.082449 |
| C25 | C27 | 1.387103 |
| C26 | C28 | 1.387888 |
| C26 | H45 | 1.081888 |
| C27 | H46 | 1.082051 |
| C27 | C28 | 1.387457 |
| C28 | H47 | 1.081856 |
Solvation input
| CPCM Dielectric | -0.03195951Eh |
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 | -2050.68605124 | Eh |
| Nuclear Repulsion | 2742.78382896 | Eh |
| Electronic Energy | -4793.46988019 | Eh |
| One Electron Energy | -8260.66547720 | Eh |
| Two Electron Energy | 3467.19559701 | Eh |
| Potential Energy | -4095.16931046 | Eh |
| Kinetic Energy | 2044.48325922 | Eh |
| Virial Ratio | 2.00303392 | |
| Dispersion correction | -0.025180262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.11219 | -3.20569 | -1.09350 |
| y | -39.12469 | 37.89941 | -1.22528 |
| z | 0.21103 | 0.63872 | 0.84975 |
| μ [Debye] | 4.70002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68605124 | Eh |
| Final Single Point Energy | -2050.7112315 | |
| CPCM Dielectric | -0.03195951 | Eh |
| Nuclear Repulsion | 2742.78382896 | Eh |
| Dispersion correction | -0.025180262 | Eh |
Report data
This HTML file
