GENERAL INFO
| Title: | Cypermethrin_beta_CONF269_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457244 |
| 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 | 1.721131 |
| Cl2 | C14 | 1.722750 |
| O3 | C15 | 1.419403 |
| O3 | C13 | 1.343881 |
| O4 | C13 | 1.203237 |
| O5 | C23 | 1.371918 |
| O5 | C20 | 1.360526 |
| N6 | C17 | 1.148271 |
| C7 | C10 | 1.508635 |
| C7 | C11 | 1.509787 |
| C7 | C8 | 1.501194 |
| C7 | C9 | 1.517090 |
| C8 | C12 | 1.467690 |
| C8 | H29 | 1.084040 |
| C8 | C9 | 1.516868 |
| C9 | H30 | 1.084186 |
| C9 | C13 | 1.472862 |
| C10 | H31 | 1.087864 |
| C10 | H32 | 1.091813 |
| C10 | H33 | 1.091567 |
| C11 | H36 | 1.091586 |
| C11 | H34 | 1.091354 |
| C11 | H35 | 1.089456 |
| C12 | C14 | 1.326998 |
| C12 | H37 | 1.083462 |
| C15 | C16 | 1.511434 |
| C15 | H38 | 1.095376 |
| C15 | C17 | 1.465155 |
| C16 | C18 | 1.385131 |
| C16 | C19 | 1.390131 |
| C18 | H39 | 1.083842 |
| C18 | C20 | 1.389665 |
| C19 | C21 | 1.385571 |
| C19 | H40 | 1.082558 |
| C20 | C22 | 1.389059 |
| C21 | C22 | 1.388282 |
| C21 | H41 | 1.082191 |
| C22 | H42 | 1.082411 |
| C23 | C25 | 1.388931 |
| C23 | C24 | 1.386194 |
| C24 | H43 | 1.082891 |
| C24 | C26 | 1.388573 |
| C25 | C27 | 1.387031 |
| C25 | H44 | 1.083193 |
| C26 | H45 | 1.082435 |
| C26 | C28 | 1.387465 |
| C27 | H46 | 1.082384 |
| C27 | C28 | 1.389325 |
| C28 | H47 | 1.082142 |
Solvation input
| CPCM Dielectric | -0.03191854Eh |
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 | -2050.68684252 | Eh |
| Nuclear Repulsion | 2667.84943101 | Eh |
| Electronic Energy | -4718.53627353 | Eh |
| One Electron Energy | -8111.21604178 | Eh |
| Two Electron Energy | 3392.67976825 | Eh |
| Potential Energy | -4095.15243012 | Eh |
| Kinetic Energy | 2044.46558760 | Eh |
| Virial Ratio | 2.00304297 | |
| Dispersion correction | -0.022641506 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.08005 | -19.05744 | -0.97739 |
| y | 3.91734 | -4.01010 | -0.09276 |
| z | 11.93422 | -11.97754 | -0.04332 |
| μ [Debye] | 2.49793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68684252 | Eh |
| Final Single Point Energy | -2050.70948402 | |
| CPCM Dielectric | -0.03191854 | Eh |
| Nuclear Repulsion | 2667.84943101 | Eh |
| Dispersion correction | -0.022641506 | Eh |
Report data
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