GENERAL INFO
| Title: | Cypermethrin_beta_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457176 |
| 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 | 1.721245 |
| Cl2 | C14 | 1.722684 |
| O3 | C13 | 1.343892 |
| O3 | C15 | 1.421927 |
| O4 | C13 | 1.203631 |
| O5 | C23 | 1.369932 |
| O5 | C20 | 1.361968 |
| N6 | C17 | 1.148543 |
| C7 | C8 | 1.500213 |
| C7 | C10 | 1.508655 |
| C7 | C11 | 1.509957 |
| C7 | C9 | 1.516911 |
| C8 | C12 | 1.467741 |
| C8 | H29 | 1.084046 |
| C8 | C9 | 1.518703 |
| C9 | H30 | 1.083972 |
| C9 | C13 | 1.472398 |
| C10 | H31 | 1.091896 |
| C10 | H32 | 1.091740 |
| C10 | H33 | 1.087588 |
| C11 | H35 | 1.091341 |
| C11 | H36 | 1.089229 |
| C11 | H34 | 1.091594 |
| C12 | H37 | 1.083581 |
| C12 | C14 | 1.327062 |
| C15 | C17 | 1.464620 |
| C15 | H38 | 1.095055 |
| C15 | C16 | 1.511367 |
| C16 | C19 | 1.386289 |
| C16 | C18 | 1.390336 |
| C18 | C20 | 1.387748 |
| C18 | H39 | 1.084165 |
| C19 | C21 | 1.387702 |
| C19 | H40 | 1.082384 |
| C20 | C22 | 1.390361 |
| C21 | C22 | 1.383976 |
| C21 | H41 | 1.081969 |
| C22 | H42 | 1.082795 |
| C23 | C24 | 1.389577 |
| C23 | C25 | 1.386886 |
| C24 | H43 | 1.083033 |
| C24 | C26 | 1.387217 |
| C25 | H44 | 1.082786 |
| C25 | C27 | 1.387681 |
| C26 | H45 | 1.082368 |
| C26 | C28 | 1.388668 |
| C27 | C28 | 1.387651 |
| C27 | H46 | 1.082428 |
| C28 | H47 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03142352Eh |
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 | -2050.68673746 | Eh |
| Nuclear Repulsion | 2750.18843943 | Eh |
| Electronic Energy | -4800.87517689 | Eh |
| One Electron Energy | -8276.06709232 | Eh |
| Two Electron Energy | 3475.19191543 | Eh |
| Potential Energy | -4095.15492755 | Eh |
| Kinetic Energy | 2044.46819010 | Eh |
| Virial Ratio | 2.00304165 | |
| Dispersion correction | -0.023251439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.43233 | -15.82230 | -0.38997 |
| y | -3.81241 | 2.97982 | -0.83258 |
| z | -16.84127 | 16.66568 | -0.17560 |
| μ [Debye] | 2.37913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68673746 | Eh |
| Final Single Point Energy | -2050.70998889 | |
| CPCM Dielectric | -0.03142352 | Eh |
| Nuclear Repulsion | 2750.18843943 | Eh |
| Dispersion correction | -0.023251439 | Eh |
Report data
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