GENERAL INFO
| Title: | Cypermethrin_beta_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457163 |
| 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 | 1.721563 |
| Cl2 | C14 | 1.722443 |
| O3 | C15 | 1.423684 |
| O3 | C13 | 1.343279 |
| O4 | C13 | 1.203473 |
| O5 | C20 | 1.363047 |
| O5 | C23 | 1.369285 |
| N6 | C17 | 1.148288 |
| C7 | C8 | 1.501476 |
| C7 | C10 | 1.507950 |
| C7 | C11 | 1.509141 |
| C7 | C9 | 1.517829 |
| C8 | C12 | 1.467897 |
| C8 | C9 | 1.515591 |
| C8 | H29 | 1.083915 |
| C9 | C13 | 1.473674 |
| C9 | H30 | 1.084256 |
| C10 | H32 | 1.091443 |
| C10 | H33 | 1.087902 |
| C10 | H31 | 1.091792 |
| C11 | H35 | 1.091366 |
| C11 | H36 | 1.089291 |
| C11 | H34 | 1.091561 |
| C12 | H37 | 1.083554 |
| C12 | C14 | 1.327208 |
| C15 | C16 | 1.509808 |
| C15 | C17 | 1.464369 |
| C15 | H38 | 1.094409 |
| C16 | C18 | 1.390087 |
| C16 | C19 | 1.387063 |
| C18 | H39 | 1.084366 |
| C18 | C20 | 1.387095 |
| C19 | C21 | 1.387734 |
| C19 | H40 | 1.082218 |
| C20 | C22 | 1.389484 |
| C21 | H41 | 1.081884 |
| C21 | C22 | 1.384526 |
| C22 | H42 | 1.082817 |
| C23 | C24 | 1.389936 |
| C23 | C25 | 1.387448 |
| C24 | H43 | 1.082850 |
| C24 | C26 | 1.387270 |
| C25 | C27 | 1.387327 |
| C25 | H44 | 1.082949 |
| C26 | C28 | 1.388259 |
| C26 | H45 | 1.082481 |
| C27 | H46 | 1.082397 |
| C27 | C28 | 1.387798 |
| C28 | H47 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03074152Eh |
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 | -2050.68681877 | Eh |
| Nuclear Repulsion | 2712.83270971 | Eh |
| Electronic Energy | -4763.51952849 | Eh |
| One Electron Energy | -8201.29468249 | Eh |
| Two Electron Energy | 3437.77515400 | Eh |
| Potential Energy | -4095.16170580 | Eh |
| Kinetic Energy | 2044.47488703 | Eh |
| Virial Ratio | 2.00303840 | |
| Dispersion correction | -0.023116110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.16473 | -16.47908 | -0.31435 |
| y | 3.72481 | -4.23340 | -0.50859 |
| z | -21.59394 | 21.34727 | -0.24667 |
| μ [Debye] | 1.64400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68681877 | Eh |
| Final Single Point Energy | -2050.70993488 | |
| CPCM Dielectric | -0.03074152 | Eh |
| Nuclear Repulsion | 2712.83270971 | Eh |
| Dispersion correction | -0.023116110 | Eh |
Report data
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