GENERAL INFO
| Title: | Cypermethrin_beta_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457344 |
| 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 | 1.722087 |
| Cl2 | C14 | 1.721794 |
| O3 | C13 | 1.346578 |
| O3 | C15 | 1.416493 |
| O4 | C13 | 1.204247 |
| O5 | C20 | 1.370618 |
| O5 | C23 | 1.374947 |
| N6 | C17 | 1.150015 |
| C7 | C9 | 1.517774 |
| C7 | C10 | 1.507608 |
| C7 | C8 | 1.502652 |
| C7 | C11 | 1.508763 |
| C8 | H29 | 1.084501 |
| C8 | C9 | 1.512055 |
| C8 | C12 | 1.469194 |
| C9 | H30 | 1.084296 |
| C9 | C13 | 1.471212 |
| C10 | H32 | 1.087522 |
| C10 | H31 | 1.090988 |
| C10 | H33 | 1.091058 |
| C11 | H36 | 1.091047 |
| C11 | H34 | 1.089234 |
| C11 | H35 | 1.091443 |
| C12 | H37 | 1.083977 |
| C12 | C14 | 1.326428 |
| C15 | C16 | 1.514766 |
| C15 | C17 | 1.464165 |
| C15 | H38 | 1.095695 |
| C16 | C19 | 1.389557 |
| C16 | C18 | 1.385315 |
| C18 | H39 | 1.083030 |
| C18 | C20 | 1.388459 |
| C19 | H40 | 1.082982 |
| C19 | C21 | 1.385938 |
| C20 | C22 | 1.385718 |
| C21 | C22 | 1.387890 |
| C21 | H41 | 1.081635 |
| C22 | H42 | 1.082197 |
| C23 | C25 | 1.386815 |
| C23 | C24 | 1.390299 |
| C24 | H43 | 1.082551 |
| C24 | C26 | 1.386993 |
| C25 | H44 | 1.082647 |
| C25 | C27 | 1.388388 |
| C26 | C28 | 1.388914 |
| C26 | H45 | 1.082229 |
| C27 | C28 | 1.387887 |
| C27 | H46 | 1.082144 |
| C28 | H47 | 1.081736 |
Solvation input
| CPCM Dielectric | -0.03681517Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67265118 | Eh |
| Nuclear Repulsion | 2891.33627580 | Eh |
| Electronic Energy | -4942.00892699 | Eh |
| One Electron Energy | -8557.83365889 | Eh |
| Two Electron Energy | 3615.82473190 | Eh |
| Potential Energy | -4095.12450206 | Eh |
| Kinetic Energy | 2044.45185088 | Eh |
| Virial Ratio | 2.00304277 | |
| Dispersion correction | -0.028356852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.92671 | -13.70279 | -0.77608 |
| y | -10.79251 | 9.95509 | -0.83741 |
| z | -2.32976 | 2.78462 | 0.45486 |
| μ [Debye] | 3.12388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67265118 | Eh |
| Final Single Point Energy | -2050.70100804 | |
| CPCM Dielectric | -0.03681517 | Eh |
| Nuclear Repulsion | 2891.3362758 | Eh |
| Dispersion correction | -0.028356852 | Eh |
Report data
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