GENERAL INFO
| Title: | Cypermethrin_beta_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457494 |
| 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 | 1.721995 |
| Cl2 | C14 | 1.723350 |
| O3 | C15 | 1.416101 |
| O3 | C13 | 1.338264 |
| O4 | C13 | 1.207663 |
| O5 | C20 | 1.364953 |
| O5 | C23 | 1.376589 |
| N6 | C17 | 1.150577 |
| C7 | C10 | 1.508759 |
| C7 | C11 | 1.509073 |
| C7 | C8 | 1.498827 |
| C7 | C9 | 1.516969 |
| C8 | H29 | 1.082938 |
| C8 | C9 | 1.520862 |
| C8 | C12 | 1.467113 |
| C9 | H30 | 1.084084 |
| C9 | C13 | 1.472724 |
| C10 | H32 | 1.087670 |
| C10 | H33 | 1.091186 |
| C10 | H31 | 1.091138 |
| C11 | H36 | 1.089321 |
| C11 | H35 | 1.090950 |
| C11 | H34 | 1.091278 |
| C12 | H37 | 1.083332 |
| C12 | C14 | 1.327670 |
| C15 | H38 | 1.093871 |
| C15 | C17 | 1.468927 |
| C15 | C16 | 1.508907 |
| C16 | C19 | 1.385775 |
| C16 | C18 | 1.391698 |
| C18 | C20 | 1.387486 |
| C18 | H39 | 1.083467 |
| C19 | C21 | 1.388973 |
| C19 | H40 | 1.082180 |
| C20 | C22 | 1.391633 |
| C21 | H41 | 1.081533 |
| C21 | C22 | 1.382920 |
| C22 | H42 | 1.082498 |
| C23 | C25 | 1.389349 |
| C23 | C24 | 1.387082 |
| C24 | C26 | 1.388824 |
| C24 | H43 | 1.082772 |
| C25 | H44 | 1.083613 |
| C25 | C27 | 1.387287 |
| C26 | H45 | 1.082742 |
| C26 | C28 | 1.388021 |
| C27 | C28 | 1.389929 |
| C27 | H46 | 1.082335 |
| C28 | H47 | 1.081763 |
Solvation input
| CPCM Dielectric | -0.03965045Eh |
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 | -2050.67155945 | Eh |
| Nuclear Repulsion | 2890.22006363 | Eh |
| Electronic Energy | -4940.89162308 | Eh |
| One Electron Energy | -8555.86983700 | Eh |
| Two Electron Energy | 3614.97821392 | Eh |
| Potential Energy | -4095.11617566 | Eh |
| Kinetic Energy | 2044.44461621 | Eh |
| Virial Ratio | 2.00304579 | |
| Dispersion correction | -0.026610542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.40285 | -13.66121 | -0.25837 |
| y | -9.01948 | 8.48446 | -0.53502 |
| z | 14.92912 | -12.25333 | 2.67579 |
| μ [Debye] | 6.96696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67155945 | Eh |
| Final Single Point Energy | -2050.69816999 | |
| CPCM Dielectric | -0.03965045 | Eh |
| Nuclear Repulsion | 2890.22006363 | Eh |
| Dispersion correction | -0.026610542 | Eh |
Report data
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