GENERAL INFO
| Title: | Cypermethrin_beta_CONF270_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457245 |
| 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 | 1.721033 |
| Cl2 | C14 | 1.722987 |
| O3 | C13 | 1.345488 |
| O3 | C15 | 1.420623 |
| O4 | C13 | 1.203521 |
| O5 | C20 | 1.361859 |
| O5 | C23 | 1.371882 |
| N6 | C17 | 1.148658 |
| C7 | C11 | 1.509701 |
| C7 | C10 | 1.508712 |
| C7 | C8 | 1.499985 |
| C7 | C9 | 1.515783 |
| C8 | H29 | 1.084172 |
| C8 | C9 | 1.520672 |
| C8 | C12 | 1.468120 |
| C9 | C13 | 1.472061 |
| C9 | H30 | 1.083965 |
| C10 | H33 | 1.086836 |
| C10 | H32 | 1.091382 |
| C10 | H31 | 1.091491 |
| C11 | H35 | 1.089389 |
| C11 | H34 | 1.091317 |
| C11 | H36 | 1.091472 |
| C12 | H37 | 1.083558 |
| C12 | C14 | 1.326998 |
| C15 | C17 | 1.468353 |
| C15 | C16 | 1.506934 |
| C15 | H38 | 1.093746 |
| C16 | C19 | 1.387241 |
| C16 | C18 | 1.389622 |
| C18 | H39 | 1.083980 |
| C18 | C20 | 1.386716 |
| C19 | C21 | 1.387555 |
| C19 | H40 | 1.082444 |
| C20 | C22 | 1.391889 |
| C21 | H41 | 1.081896 |
| C21 | C22 | 1.384798 |
| C22 | H42 | 1.082364 |
| C23 | C25 | 1.389130 |
| C23 | C24 | 1.385876 |
| C24 | C26 | 1.388344 |
| C24 | H43 | 1.082831 |
| C25 | C27 | 1.386681 |
| C25 | H44 | 1.083290 |
| C26 | C28 | 1.387521 |
| C26 | H45 | 1.082362 |
| C27 | C28 | 1.389078 |
| C27 | H46 | 1.082332 |
| C28 | H47 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03152221Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68711037 | Eh |
| Nuclear Repulsion | 2620.33108817 | Eh |
| Electronic Energy | -4671.01819854 | Eh |
| One Electron Energy | -8016.07697899 | Eh |
| Two Electron Energy | 3345.05878045 | Eh |
| Potential Energy | -4095.15893763 | Eh |
| Kinetic Energy | 2044.47182726 | Eh |
| Virial Ratio | 2.00304004 | |
| Dispersion correction | -0.022022405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.33638 | -19.14733 | -0.81095 |
| y | 22.62114 | -20.80553 | 1.81561 |
| z | -17.99647 | 18.61459 | 0.61812 |
| μ [Debye] | 5.29289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68711037 | Eh |
| Final Single Point Energy | -2050.70913277 | |
| CPCM Dielectric | -0.03152221 | Eh |
| Nuclear Repulsion | 2620.33108817 | Eh |
| Dispersion correction | -0.022022405 | Eh |
Report data
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