GENERAL INFO
| Title: | Cypermethrin_beta_CONF149_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457363 |
| 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 | 1.721856 |
| Cl2 | C14 | 1.722846 |
| O3 | C13 | 1.344638 |
| O3 | C15 | 1.424500 |
| O4 | C13 | 1.205691 |
| O5 | C20 | 1.367098 |
| O5 | C23 | 1.373103 |
| N6 | C17 | 1.150563 |
| C7 | C8 | 1.501137 |
| C7 | C9 | 1.518860 |
| C7 | C11 | 1.509205 |
| C7 | C10 | 1.508499 |
| C8 | H29 | 1.083943 |
| C8 | C9 | 1.515121 |
| C8 | C12 | 1.467412 |
| C9 | H30 | 1.083887 |
| C9 | C13 | 1.470939 |
| C10 | H32 | 1.091545 |
| C10 | H31 | 1.088240 |
| C10 | H33 | 1.091162 |
| C11 | H36 | 1.088858 |
| C11 | H34 | 1.091237 |
| C11 | H35 | 1.090895 |
| C12 | H37 | 1.083421 |
| C12 | C14 | 1.326973 |
| C15 | C17 | 1.465996 |
| C15 | H38 | 1.092687 |
| C15 | C16 | 1.511322 |
| C16 | C19 | 1.391189 |
| C16 | C18 | 1.386906 |
| C18 | H39 | 1.082694 |
| C18 | C20 | 1.389036 |
| C19 | H40 | 1.082577 |
| C19 | C21 | 1.385240 |
| C20 | C22 | 1.386899 |
| C21 | C22 | 1.386296 |
| C21 | H41 | 1.081479 |
| C22 | H42 | 1.082397 |
| C23 | C24 | 1.389820 |
| C23 | C25 | 1.387556 |
| C24 | H43 | 1.082944 |
| C24 | C26 | 1.387845 |
| C25 | H44 | 1.082464 |
| C25 | C27 | 1.387217 |
| C26 | H45 | 1.082051 |
| C26 | C28 | 1.388576 |
| C27 | H46 | 1.082039 |
| C27 | C28 | 1.387964 |
| C28 | H47 | 1.081650 |
Solvation input
| CPCM Dielectric | -0.03987713Eh |
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 | -2050.67173317 | Eh |
| Nuclear Repulsion | 2788.92804713 | Eh |
| Electronic Energy | -4839.59978030 | Eh |
| One Electron Energy | -8354.08390081 | Eh |
| Two Electron Energy | 3514.48412051 | Eh |
| Potential Energy | -4095.12216220 | Eh |
| Kinetic Energy | 2044.45042903 | Eh |
| Virial Ratio | 2.00304302 | |
| Dispersion correction | -0.025266120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.07412 | -19.84938 | 1.22474 |
| y | 9.77521 | -11.99185 | -2.21664 |
| z | 23.66314 | -21.29163 | 2.37151 |
| μ [Debye] | 8.81881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67173317 | Eh |
| Final Single Point Energy | -2050.69699929 | |
| CPCM Dielectric | -0.03987713 | Eh |
| Nuclear Repulsion | 2788.92804713 | Eh |
| Dispersion correction | -0.025266120 | Eh |
Report data
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