GENERAL INFO
| Title: | Cypermethrin_theta_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457727 |
| 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 | 1.719377 |
| Cl2 | C14 | 1.719759 |
| O3 | C13 | 1.346637 |
| O3 | C15 | 1.413895 |
| O4 | C13 | 1.203187 |
| O5 | C20 | 1.362990 |
| O5 | C23 | 1.369419 |
| N6 | C17 | 1.147959 |
| C7 | C9 | 1.525306 |
| C7 | C8 | 1.489251 |
| C7 | C11 | 1.508577 |
| C7 | C10 | 1.507849 |
| C8 | C9 | 1.509746 |
| C8 | H29 | 1.087598 |
| C8 | C12 | 1.479334 |
| C9 | C13 | 1.469522 |
| C9 | H30 | 1.084070 |
| C10 | H33 | 1.087464 |
| C10 | H31 | 1.091243 |
| C10 | H32 | 1.091178 |
| C11 | H36 | 1.091187 |
| C11 | H34 | 1.090462 |
| C11 | H35 | 1.091594 |
| C12 | C14 | 1.324999 |
| C12 | H37 | 1.084170 |
| C15 | H38 | 1.095417 |
| C15 | C17 | 1.465501 |
| C15 | C16 | 1.515249 |
| C16 | C18 | 1.387724 |
| C16 | C19 | 1.388358 |
| C18 | C20 | 1.388482 |
| C18 | H39 | 1.084083 |
| C19 | H40 | 1.081938 |
| C19 | C21 | 1.387678 |
| C20 | C22 | 1.388114 |
| C21 | C22 | 1.385465 |
| C21 | H41 | 1.082034 |
| C22 | H42 | 1.082647 |
| C23 | C24 | 1.389805 |
| C23 | C25 | 1.387591 |
| C24 | H43 | 1.082910 |
| C24 | C26 | 1.387559 |
| C25 | H44 | 1.082858 |
| C25 | C27 | 1.387487 |
| C26 | C28 | 1.388417 |
| C26 | H45 | 1.082355 |
| C27 | C28 | 1.387862 |
| C27 | H46 | 1.082368 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03113017Eh |
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 | -2050.68412562 | Eh |
| Nuclear Repulsion | 2712.24538400 | Eh |
| Electronic Energy | -4762.92950963 | Eh |
| One Electron Energy | -8200.03495689 | Eh |
| Two Electron Energy | 3437.10544726 | Eh |
| Potential Energy | -4095.16729494 | Eh |
| Kinetic Energy | 2044.48316932 | Eh |
| Virial Ratio | 2.00303302 | |
| Dispersion correction | -0.024463320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.03950 | 27.75775 | -1.28175 |
| y | 18.99799 | -19.86114 | -0.86315 |
| z | -6.80113 | 5.54217 | -1.25895 |
| μ [Debye] | 5.06632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68412562 | Eh |
| Final Single Point Energy | -2050.70858894 | |
| CPCM Dielectric | -0.03113017 | Eh |
| Nuclear Repulsion | 2712.245384 | Eh |
| Dispersion correction | -0.024463320 | Eh |
Report data
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