GENERAL INFO
| Title: | Cypermethrin_beta_CONF222_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457223 |
| 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 | 1.721873 |
| Cl2 | C14 | 1.722822 |
| O3 | C13 | 1.343223 |
| O3 | C15 | 1.424478 |
| O4 | C13 | 1.203421 |
| O5 | C20 | 1.361068 |
| O5 | C23 | 1.371185 |
| N6 | C17 | 1.148501 |
| C7 | C10 | 1.508587 |
| C7 | C11 | 1.509090 |
| C7 | C8 | 1.501775 |
| C7 | C9 | 1.517747 |
| C8 | H29 | 1.084038 |
| C8 | C9 | 1.514891 |
| C8 | C12 | 1.468191 |
| C9 | C13 | 1.473876 |
| C9 | H30 | 1.084250 |
| C10 | H33 | 1.091500 |
| C10 | H32 | 1.091837 |
| C10 | H31 | 1.088035 |
| C11 | H34 | 1.091709 |
| C11 | H36 | 1.089303 |
| C11 | H35 | 1.091368 |
| C12 | H37 | 1.083542 |
| C12 | C14 | 1.327133 |
| C15 | C17 | 1.464331 |
| C15 | H38 | 1.094672 |
| C15 | C16 | 1.510312 |
| C16 | C19 | 1.389647 |
| C16 | C18 | 1.387716 |
| C18 | H39 | 1.082866 |
| C18 | C20 | 1.390101 |
| C19 | C21 | 1.386039 |
| C19 | H40 | 1.083240 |
| C20 | C22 | 1.389010 |
| C21 | H41 | 1.081961 |
| C21 | C22 | 1.385822 |
| C22 | H42 | 1.082763 |
| C23 | C25 | 1.389284 |
| C23 | C24 | 1.386558 |
| C24 | H43 | 1.082892 |
| C24 | C26 | 1.388241 |
| C25 | H44 | 1.083139 |
| C25 | C27 | 1.386963 |
| C26 | H45 | 1.082342 |
| C26 | C28 | 1.387575 |
| C27 | H46 | 1.082334 |
| C27 | C28 | 1.388930 |
| C28 | H47 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.03104834Eh |
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 | -2050.68700963 | Eh |
| Nuclear Repulsion | 2704.64661574 | Eh |
| Electronic Energy | -4755.33362537 | Eh |
| One Electron Energy | -8184.88625795 | Eh |
| Two Electron Energy | 3429.55263258 | Eh |
| Potential Energy | -4095.15204610 | Eh |
| Kinetic Energy | 2044.46503647 | Eh |
| Virial Ratio | 2.00304333 | |
| Dispersion correction | -0.022936231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.44787 | -15.94329 | -0.49542 |
| y | 1.42963 | -1.88398 | -0.45436 |
| z | 23.83056 | -23.45836 | 0.37221 |
| μ [Debye] | 1.95308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68700963 | Eh |
| Final Single Point Energy | -2050.70994586 | |
| CPCM Dielectric | -0.03104834 | Eh |
| Nuclear Repulsion | 2704.64661574 | Eh |
| Dispersion correction | -0.022936231 | Eh |
Report data
This HTML file
