GENERAL INFO
| Title: | Cypermethrin_beta_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457475 |
| 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 | 1.721613 |
| Cl2 | C14 | 1.722758 |
| O3 | C13 | 1.343805 |
| O3 | C15 | 1.426635 |
| O4 | C13 | 1.205843 |
| O5 | C23 | 1.373693 |
| O5 | C20 | 1.369258 |
| N6 | C17 | 1.150055 |
| C7 | C10 | 1.508588 |
| C7 | C9 | 1.516599 |
| C7 | C11 | 1.509269 |
| C7 | C8 | 1.499118 |
| C8 | C12 | 1.467095 |
| C8 | H29 | 1.084042 |
| C8 | C9 | 1.519304 |
| C9 | H30 | 1.083759 |
| C9 | C13 | 1.470965 |
| C10 | H32 | 1.091336 |
| C10 | H31 | 1.091553 |
| C10 | H33 | 1.087481 |
| C11 | H34 | 1.091233 |
| C11 | H36 | 1.089034 |
| C11 | H35 | 1.091012 |
| C12 | C14 | 1.327306 |
| C12 | H37 | 1.083609 |
| C15 | C17 | 1.462736 |
| C15 | H38 | 1.094513 |
| C15 | C16 | 1.509159 |
| C16 | C18 | 1.385387 |
| C16 | C19 | 1.391080 |
| C18 | C20 | 1.388379 |
| C18 | H39 | 1.083241 |
| C19 | H40 | 1.083065 |
| C19 | C21 | 1.385291 |
| C20 | C22 | 1.385644 |
| C21 | C22 | 1.388143 |
| C21 | H41 | 1.081531 |
| C22 | H42 | 1.082436 |
| C23 | C24 | 1.390638 |
| C23 | C25 | 1.388014 |
| C24 | H43 | 1.082809 |
| C24 | C26 | 1.388100 |
| C25 | H44 | 1.083169 |
| C25 | C27 | 1.387709 |
| C26 | C28 | 1.388546 |
| C26 | H45 | 1.082642 |
| C27 | H46 | 1.082279 |
| C27 | C28 | 1.388973 |
| C28 | H47 | 1.081889 |
Solvation input
| CPCM Dielectric | -0.03633866Eh |
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 | -2050.67255424 | Eh |
| Nuclear Repulsion | 2774.61459938 | Eh |
| Electronic Energy | -4825.28715362 | Eh |
| One Electron Energy | -8324.73724168 | Eh |
| Two Electron Energy | 3499.45008806 | Eh |
| Potential Energy | -4095.12035657 | Eh |
| Kinetic Energy | 2044.44780233 | Eh |
| Virial Ratio | 2.00304471 | |
| Dispersion correction | -0.024033251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.18588 | -10.38690 | -1.20102 |
| y | -4.08864 | 3.34527 | -0.74337 |
| z | 21.78923 | -21.48413 | 0.30510 |
| μ [Debye] | 3.67300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67255424 | Eh |
| Final Single Point Energy | -2050.69658749 | |
| CPCM Dielectric | -0.03633866 | Eh |
| Nuclear Repulsion | 2774.61459938 | Eh |
| Dispersion correction | -0.024033251 | Eh |
Report data
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