GENERAL INFO
| Title: | Cypermethrin_beta_CONF445_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457296 |
| 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 | 1.721692 |
| Cl2 | C14 | 1.723374 |
| O3 | C13 | 1.339467 |
| O3 | C15 | 1.423388 |
| O4 | C13 | 1.204646 |
| O5 | C23 | 1.372112 |
| O5 | C20 | 1.361974 |
| N6 | C17 | 1.148115 |
| C7 | C10 | 1.511257 |
| C7 | C8 | 1.501494 |
| C7 | C9 | 1.517247 |
| C7 | C11 | 1.510360 |
| C8 | C9 | 1.519903 |
| C8 | H29 | 1.083389 |
| C8 | C12 | 1.467850 |
| C9 | H30 | 1.084100 |
| C9 | C13 | 1.472959 |
| C10 | H31 | 1.091731 |
| C10 | H33 | 1.086910 |
| C10 | H32 | 1.091795 |
| C11 | H36 | 1.089160 |
| C11 | H34 | 1.091753 |
| C11 | H35 | 1.091388 |
| C12 | C14 | 1.326721 |
| C12 | H37 | 1.083538 |
| C15 | H38 | 1.093514 |
| C15 | C16 | 1.506341 |
| C15 | C17 | 1.466328 |
| C16 | C18 | 1.389495 |
| C16 | C19 | 1.388252 |
| C18 | C20 | 1.388487 |
| C18 | H39 | 1.083685 |
| C19 | H40 | 1.082831 |
| C19 | C21 | 1.387289 |
| C20 | C22 | 1.389019 |
| C21 | H41 | 1.081891 |
| C21 | C22 | 1.385421 |
| C22 | H42 | 1.082738 |
| C23 | C24 | 1.389355 |
| C23 | C25 | 1.385857 |
| C24 | C26 | 1.387053 |
| C24 | H43 | 1.083396 |
| C25 | H44 | 1.082804 |
| C25 | C27 | 1.388703 |
| C26 | C28 | 1.389204 |
| C26 | H45 | 1.082476 |
| C27 | H46 | 1.082356 |
| C27 | C28 | 1.387327 |
| C28 | H47 | 1.082139 |
Solvation input
| CPCM Dielectric | -0.03326475Eh |
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 | -2050.68421836 | Eh |
| Nuclear Repulsion | 2781.62061325 | Eh |
| Electronic Energy | -4832.30483161 | Eh |
| One Electron Energy | -8337.64063855 | Eh |
| Two Electron Energy | 3505.33580694 | Eh |
| Potential Energy | -4095.15962104 | Eh |
| Kinetic Energy | 2044.47540267 | Eh |
| Virial Ratio | 2.00303687 | |
| Dispersion correction | -0.025762834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.85063 | 0.80905 | -2.04158 |
| y | 28.42090 | -26.06708 | 2.35381 |
| z | 26.25497 | -25.44091 | 0.81406 |
| μ [Debye] | 8.18569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68421836 | Eh |
| Final Single Point Energy | -2050.7099812 | |
| CPCM Dielectric | -0.03326475 | Eh |
| Nuclear Repulsion | 2781.62061325 | Eh |
| Dispersion correction | -0.025762834 | Eh |
Report data
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