GENERAL INFO
| Title: | Cypermethrin_beta_CONF329_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457275 |
| 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 | 1.721581 |
| Cl2 | C14 | 1.722651 |
| O3 | C13 | 1.339579 |
| O3 | C15 | 1.425205 |
| O4 | C13 | 1.204096 |
| O5 | C20 | 1.363135 |
| O5 | C23 | 1.369640 |
| N6 | C17 | 1.148291 |
| C7 | C10 | 1.509272 |
| C7 | C9 | 1.515308 |
| C7 | C11 | 1.509089 |
| C7 | C8 | 1.505638 |
| C8 | C9 | 1.512545 |
| C8 | C12 | 1.468389 |
| C8 | H29 | 1.083220 |
| C9 | H30 | 1.084724 |
| C9 | C13 | 1.476200 |
| C10 | H31 | 1.091676 |
| C10 | H33 | 1.087905 |
| C10 | H32 | 1.091433 |
| C11 | H35 | 1.091265 |
| C11 | H34 | 1.091561 |
| C11 | H36 | 1.089385 |
| C12 | H37 | 1.083626 |
| C12 | C14 | 1.326987 |
| C15 | C16 | 1.508769 |
| C15 | C17 | 1.464077 |
| C15 | H38 | 1.094312 |
| C16 | C19 | 1.387635 |
| C16 | C18 | 1.390837 |
| C18 | C20 | 1.387220 |
| C18 | H39 | 1.084285 |
| C19 | C21 | 1.387871 |
| C19 | H40 | 1.082124 |
| C20 | C22 | 1.389643 |
| C21 | H41 | 1.081848 |
| C21 | C22 | 1.384413 |
| C22 | H42 | 1.082738 |
| C23 | C24 | 1.389664 |
| C23 | C25 | 1.387424 |
| C24 | H43 | 1.082916 |
| C24 | C26 | 1.387223 |
| C25 | H44 | 1.082884 |
| C25 | C27 | 1.387626 |
| C26 | H45 | 1.082346 |
| C26 | C28 | 1.388524 |
| C27 | C28 | 1.387866 |
| C27 | H46 | 1.082338 |
| C28 | H47 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03156002Eh |
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 | -2050.68457692 | Eh |
| Nuclear Repulsion | 2778.13916567 | Eh |
| Electronic Energy | -4828.82374258 | Eh |
| One Electron Energy | -8331.56936086 | Eh |
| Two Electron Energy | 3502.74561828 | Eh |
| Potential Energy | -4095.15569545 | Eh |
| Kinetic Energy | 2044.47111854 | Eh |
| Virial Ratio | 2.00303915 | |
| Dispersion correction | -0.025184382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.98783 | -18.61176 | 0.37607 |
| y | 13.20792 | -13.57722 | -0.36929 |
| z | 23.60584 | -21.74968 | 1.85616 |
| μ [Debye] | 4.90450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68457692 | Eh |
| Final Single Point Energy | -2050.7097613 | |
| CPCM Dielectric | -0.03156002 | Eh |
| Nuclear Repulsion | 2778.13916567 | Eh |
| Dispersion correction | -0.025184382 | Eh |
Report data
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