GENERAL INFO
| Title: | Cypermethrin_beta_CONF261_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457241 |
| 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 | 1.721683 |
| Cl2 | C14 | 1.722475 |
| O3 | C15 | 1.426425 |
| O3 | C13 | 1.338726 |
| O4 | C13 | 1.204756 |
| O5 | C20 | 1.360155 |
| O5 | C23 | 1.373430 |
| N6 | C17 | 1.148117 |
| C7 | C10 | 1.509409 |
| C7 | C9 | 1.516388 |
| C7 | C11 | 1.508811 |
| C7 | C8 | 1.504915 |
| C8 | C9 | 1.512014 |
| C8 | C12 | 1.469793 |
| C8 | H29 | 1.083526 |
| C9 | H30 | 1.084778 |
| C9 | C13 | 1.475304 |
| C10 | H31 | 1.091978 |
| C10 | H33 | 1.087583 |
| C10 | H32 | 1.091502 |
| C11 | H35 | 1.091513 |
| C11 | H34 | 1.091668 |
| C11 | H36 | 1.089451 |
| C12 | H37 | 1.083762 |
| C12 | C14 | 1.326925 |
| C15 | C16 | 1.509304 |
| C15 | C17 | 1.463886 |
| C15 | H38 | 1.093728 |
| C16 | C19 | 1.386321 |
| C16 | C18 | 1.392327 |
| C18 | C20 | 1.387075 |
| C18 | H39 | 1.083783 |
| C19 | C21 | 1.389052 |
| C19 | H40 | 1.082066 |
| C20 | C22 | 1.392111 |
| C21 | C22 | 1.382782 |
| C21 | H41 | 1.081952 |
| C22 | H42 | 1.082844 |
| C23 | C24 | 1.385280 |
| C23 | C25 | 1.388335 |
| C24 | H43 | 1.082821 |
| C24 | C26 | 1.388713 |
| C25 | H44 | 1.083132 |
| C25 | C27 | 1.386762 |
| C26 | C28 | 1.387653 |
| C26 | H45 | 1.082324 |
| C27 | C28 | 1.389152 |
| C27 | H46 | 1.082376 |
| C28 | H47 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03156353Eh |
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 | -2050.68442311 | Eh |
| Nuclear Repulsion | 2819.22123875 | Eh |
| Electronic Energy | -4869.90566186 | Eh |
| One Electron Energy | -8413.45286049 | Eh |
| Two Electron Energy | 3543.54719863 | Eh |
| Potential Energy | -4095.15888663 | Eh |
| Kinetic Energy | 2044.47446352 | Eh |
| Virial Ratio | 2.00303744 | |
| Dispersion correction | -0.026738324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.13094 | -15.39353 | -0.26259 |
| y | 13.68141 | -13.90771 | -0.22630 |
| z | 24.57076 | -22.52195 | 2.04881 |
| μ [Debye] | 5.28168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68442311 | Eh |
| Final Single Point Energy | -2050.71116144 | |
| CPCM Dielectric | -0.03156353 | Eh |
| Nuclear Repulsion | 2819.22123875 | Eh |
| Dispersion correction | -0.026738324 | Eh |
Report data
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