GENERAL INFO
| Title: | Cypermethrin_theta_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457774 |
| 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 | 1.721635 |
| Cl2 | C14 | 1.722615 |
| O3 | C15 | 1.419919 |
| O3 | C13 | 1.345123 |
| O4 | C13 | 1.202476 |
| O5 | C20 | 1.361815 |
| O5 | C23 | 1.369818 |
| N6 | C17 | 1.148020 |
| C7 | C9 | 1.518417 |
| C7 | C11 | 1.508799 |
| C7 | C8 | 1.505213 |
| C7 | C10 | 1.509216 |
| C8 | C9 | 1.509289 |
| C8 | H29 | 1.084131 |
| C8 | C12 | 1.468015 |
| C9 | H30 | 1.084737 |
| C9 | C13 | 1.473571 |
| C10 | H32 | 1.091950 |
| C10 | H31 | 1.088192 |
| C10 | H33 | 1.091603 |
| C11 | H34 | 1.091445 |
| C11 | H36 | 1.091702 |
| C11 | H35 | 1.089381 |
| C12 | H37 | 1.083717 |
| C12 | C14 | 1.327011 |
| C15 | H38 | 1.095358 |
| C15 | C17 | 1.464378 |
| C15 | C16 | 1.513099 |
| C16 | C18 | 1.387982 |
| C16 | C19 | 1.386740 |
| C18 | C20 | 1.386481 |
| C18 | H39 | 1.083552 |
| C19 | H40 | 1.082550 |
| C19 | C21 | 1.387673 |
| C20 | C22 | 1.390594 |
| C21 | C22 | 1.385815 |
| C21 | H41 | 1.081947 |
| C22 | H42 | 1.082404 |
| C23 | C24 | 1.389271 |
| C23 | C25 | 1.386987 |
| C24 | C26 | 1.387229 |
| C24 | H43 | 1.083156 |
| C25 | H44 | 1.082924 |
| C25 | C27 | 1.387920 |
| C26 | H45 | 1.082320 |
| C26 | C28 | 1.389001 |
| C27 | H46 | 1.082509 |
| C27 | C28 | 1.387701 |
| C28 | H47 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.03163099Eh |
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 | -2050.68591462 | Eh |
| Nuclear Repulsion | 2712.73766648 | Eh |
| Electronic Energy | -4763.42358110 | Eh |
| One Electron Energy | -8200.81150852 | Eh |
| Two Electron Energy | 3437.38792742 | Eh |
| Potential Energy | -4095.16123867 | Eh |
| Kinetic Energy | 2044.47532405 | Eh |
| Virial Ratio | 2.00303774 | |
| Dispersion correction | -0.024612941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.19446 | 1.97199 | 0.77753 |
| y | 42.20525 | -40.90122 | 1.30403 |
| z | 3.37315 | -2.47622 | 0.89693 |
| μ [Debye] | 4.48217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68591462 | Eh |
| Final Single Point Energy | -2050.71052756 | |
| CPCM Dielectric | -0.03163099 | Eh |
| Nuclear Repulsion | 2712.73766648 | Eh |
| Dispersion correction | -0.024612941 | Eh |
Report data
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