GENERAL INFO
| Title: | Cypermethrin_zeta_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458042 |
| 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 | 1.721128 |
| Cl2 | C14 | 1.723100 |
| O3 | C15 | 1.418274 |
| O3 | C13 | 1.344570 |
| O4 | C13 | 1.203143 |
| O5 | C23 | 1.369078 |
| O5 | C20 | 1.361626 |
| N6 | C17 | 1.148288 |
| C7 | C11 | 1.509036 |
| C7 | C8 | 1.501782 |
| C7 | C9 | 1.517549 |
| C7 | C10 | 1.508850 |
| C8 | C12 | 1.467621 |
| C8 | H29 | 1.084265 |
| C8 | C9 | 1.515069 |
| C9 | H30 | 1.084203 |
| C9 | C13 | 1.472310 |
| C10 | H31 | 1.091308 |
| C10 | H32 | 1.087567 |
| C10 | H33 | 1.091775 |
| C11 | H35 | 1.091331 |
| C11 | H36 | 1.089098 |
| C11 | H34 | 1.091665 |
| C12 | H37 | 1.083469 |
| C12 | C14 | 1.326804 |
| C15 | C16 | 1.512830 |
| C15 | C17 | 1.465192 |
| C15 | H38 | 1.095236 |
| C16 | C19 | 1.389314 |
| C16 | C18 | 1.386600 |
| C18 | C20 | 1.389864 |
| C18 | H39 | 1.083382 |
| C19 | C21 | 1.386160 |
| C19 | H40 | 1.082373 |
| C20 | C22 | 1.388005 |
| C21 | H41 | 1.081955 |
| C21 | C22 | 1.385964 |
| C22 | H42 | 1.082732 |
| C23 | C24 | 1.389763 |
| C23 | C25 | 1.387915 |
| C24 | H43 | 1.082844 |
| C24 | C26 | 1.387718 |
| C25 | C27 | 1.387373 |
| C25 | H44 | 1.082932 |
| C26 | H45 | 1.082387 |
| C26 | C28 | 1.388338 |
| C27 | H46 | 1.082430 |
| C27 | C28 | 1.387885 |
| C28 | H47 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.03191007Eh |
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 | -2050.68669428 | Eh |
| Nuclear Repulsion | 2674.24848129 | Eh |
| Electronic Energy | -4724.93517557 | Eh |
| One Electron Energy | -8123.77413066 | Eh |
| Two Electron Energy | 3398.83895509 | Eh |
| Potential Energy | -4095.15814028 | Eh |
| Kinetic Energy | 2044.47144600 | Eh |
| Virial Ratio | 2.00304003 | |
| Dispersion correction | -0.023398664 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.32787 | -22.86902 | 0.45886 |
| y | -26.15346 | 26.16020 | 0.00674 |
| z | -8.42608 | 7.17240 | -1.25368 |
| μ [Debye] | 3.39339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68669428 | Eh |
| Final Single Point Energy | -2050.71009294 | |
| CPCM Dielectric | -0.03191007 | Eh |
| Nuclear Repulsion | 2674.24848129 | Eh |
| Dispersion correction | -0.023398664 | Eh |
Report data
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