GENERAL INFO
| Title: | Cypermethrin_beta_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457345 |
| 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 | 1.721747 |
| Cl2 | C14 | 1.723355 |
| O3 | C15 | 1.426879 |
| O3 | C13 | 1.343612 |
| O4 | C13 | 1.205264 |
| O5 | C20 | 1.372051 |
| O5 | C23 | 1.374959 |
| N6 | C17 | 1.150055 |
| C7 | C8 | 1.502887 |
| C7 | C10 | 1.508642 |
| C7 | C11 | 1.508757 |
| C7 | C9 | 1.518420 |
| C8 | C9 | 1.512920 |
| C8 | C12 | 1.468270 |
| C8 | H29 | 1.084133 |
| C9 | C13 | 1.473672 |
| C9 | H30 | 1.084262 |
| C10 | H33 | 1.091068 |
| C10 | H31 | 1.087844 |
| C10 | H32 | 1.091395 |
| C11 | H34 | 1.090959 |
| C11 | H35 | 1.088931 |
| C11 | H36 | 1.091457 |
| C12 | H37 | 1.083566 |
| C12 | C14 | 1.326918 |
| C15 | C16 | 1.508968 |
| C15 | C17 | 1.463435 |
| C15 | H38 | 1.094343 |
| C16 | C19 | 1.388752 |
| C16 | C18 | 1.389456 |
| C18 | H39 | 1.084896 |
| C18 | C20 | 1.386654 |
| C19 | C21 | 1.386913 |
| C19 | H40 | 1.082144 |
| C20 | C22 | 1.387438 |
| C21 | H41 | 1.081656 |
| C21 | C22 | 1.386385 |
| C22 | H42 | 1.082417 |
| C23 | C25 | 1.389626 |
| C23 | C24 | 1.387778 |
| C24 | C26 | 1.387771 |
| C24 | H43 | 1.082613 |
| C25 | H44 | 1.082712 |
| C25 | C27 | 1.387743 |
| C26 | H45 | 1.082135 |
| C26 | C28 | 1.388413 |
| C27 | H46 | 1.082152 |
| C27 | C28 | 1.388398 |
| C28 | H47 | 1.081745 |
Solvation input
| CPCM Dielectric | -0.03691466Eh |
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 | -2050.67276337 | Eh |
| Nuclear Repulsion | 2690.32432074 | Eh |
| Electronic Energy | -4740.99708411 | Eh |
| One Electron Energy | -8156.37771046 | Eh |
| Two Electron Energy | 3415.38062635 | Eh |
| Potential Energy | -4095.10947000 | Eh |
| Kinetic Energy | 2044.43670663 | Eh |
| Virial Ratio | 2.00305026 | |
| Dispersion correction | -0.023127393 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.89459 | -21.87862 | 0.01597 |
| y | 5.57297 | -6.10584 | -0.53286 |
| z | -19.33755 | 19.07552 | -0.26203 |
| μ [Debye] | 1.50987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67276337 | Eh |
| Final Single Point Energy | -2050.69589076 | |
| CPCM Dielectric | -0.03691466 | Eh |
| Nuclear Repulsion | 2690.32432074 | Eh |
| Dispersion correction | -0.023127393 | Eh |
Report data
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