GENERAL INFO
| Title: | Cypermethrin_theta_CONF327_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457734 |
| 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 | 1.719375 |
| Cl2 | C14 | 1.720413 |
| O3 | C13 | 1.344834 |
| O3 | C15 | 1.419473 |
| O4 | C13 | 1.203988 |
| O5 | C23 | 1.369133 |
| O5 | C20 | 1.361559 |
| N6 | C17 | 1.148198 |
| C7 | C9 | 1.525047 |
| C7 | C11 | 1.508832 |
| C7 | C8 | 1.490165 |
| C7 | C10 | 1.507690 |
| C8 | C9 | 1.508872 |
| C8 | H29 | 1.087645 |
| C8 | C12 | 1.479637 |
| C9 | H30 | 1.084220 |
| C9 | C13 | 1.470498 |
| C10 | H32 | 1.087819 |
| C10 | H31 | 1.091504 |
| C10 | H33 | 1.091558 |
| C11 | H35 | 1.091302 |
| C11 | H34 | 1.091872 |
| C11 | H36 | 1.090457 |
| C12 | C14 | 1.324978 |
| C12 | H37 | 1.084302 |
| C15 | C16 | 1.512028 |
| C15 | H38 | 1.095295 |
| C15 | C17 | 1.465117 |
| C16 | C18 | 1.385445 |
| C16 | C19 | 1.390073 |
| C18 | C20 | 1.389092 |
| C18 | H39 | 1.083757 |
| C19 | H40 | 1.082597 |
| C19 | C21 | 1.385798 |
| C20 | C22 | 1.388921 |
| C21 | C22 | 1.387747 |
| C21 | H41 | 1.082061 |
| C22 | H42 | 1.082475 |
| C23 | C24 | 1.387446 |
| C23 | C25 | 1.389517 |
| C24 | C26 | 1.387487 |
| C24 | H43 | 1.082936 |
| C25 | C27 | 1.387565 |
| C25 | H44 | 1.082999 |
| C26 | H45 | 1.082430 |
| C26 | C28 | 1.387898 |
| C27 | H46 | 1.082419 |
| C27 | C28 | 1.388723 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03099272Eh |
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 | -2050.68464228 | Eh |
| Nuclear Repulsion | 2704.64177788 | Eh |
| Electronic Energy | -4755.32642016 | Eh |
| One Electron Energy | -8184.84895353 | Eh |
| Two Electron Energy | 3429.52253338 | Eh |
| Potential Energy | -4095.16311055 | Eh |
| Kinetic Energy | 2044.47846828 | Eh |
| Virial Ratio | 2.00303558 | |
| Dispersion correction | -0.024178325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.73433 | -11.22386 | 2.51047 |
| y | 38.61398 | -37.65513 | 0.95885 |
| z | -14.75629 | 13.49443 | -1.26187 |
| μ [Debye] | 7.54625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68464228 | Eh |
| Final Single Point Energy | -2050.7088206 | |
| CPCM Dielectric | -0.03099272 | Eh |
| Nuclear Repulsion | 2704.64177788 | Eh |
| Dispersion correction | -0.024178325 | Eh |
Report data
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