GENERAL INFO
| Title: | Cypermethrin_zeta_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458340 |
| 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 | 1.721220 |
| Cl2 | C14 | 1.722708 |
| O3 | C15 | 1.421180 |
| O3 | C13 | 1.345117 |
| O4 | C13 | 1.204979 |
| O5 | C20 | 1.367640 |
| O5 | C23 | 1.374423 |
| N6 | C17 | 1.150155 |
| C7 | C8 | 1.502253 |
| C7 | C9 | 1.518650 |
| C7 | C10 | 1.508359 |
| C7 | C11 | 1.508932 |
| C8 | C12 | 1.468218 |
| C8 | H29 | 1.084230 |
| C8 | C9 | 1.513221 |
| C9 | H30 | 1.083965 |
| C9 | C13 | 1.470390 |
| C10 | H31 | 1.092444 |
| C10 | H33 | 1.088758 |
| C10 | H32 | 1.092258 |
| C11 | H34 | 1.091171 |
| C11 | H36 | 1.091703 |
| C11 | H35 | 1.088885 |
| C12 | C14 | 1.326750 |
| C12 | H37 | 1.083511 |
| C15 | H38 | 1.095302 |
| C15 | C17 | 1.463825 |
| C15 | C16 | 1.511882 |
| C16 | C18 | 1.389551 |
| C16 | C19 | 1.386484 |
| C18 | H39 | 1.083480 |
| C18 | C20 | 1.386122 |
| C19 | H40 | 1.082320 |
| C19 | C21 | 1.388266 |
| C20 | C22 | 1.390998 |
| C21 | C22 | 1.385490 |
| C21 | H41 | 1.081719 |
| C22 | H42 | 1.082311 |
| C23 | C25 | 1.389141 |
| C23 | C24 | 1.386563 |
| C24 | H43 | 1.082414 |
| C24 | C26 | 1.388016 |
| C25 | C27 | 1.387471 |
| C25 | H44 | 1.082659 |
| C26 | C28 | 1.387818 |
| C26 | H45 | 1.081862 |
| C27 | C28 | 1.388829 |
| C27 | H46 | 1.082127 |
| C28 | H47 | 1.081660 |
Solvation input
| CPCM Dielectric | -0.03717081Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67298840 | Eh |
| Nuclear Repulsion | 2688.13711529 | Eh |
| Electronic Energy | -4738.81010369 | Eh |
| One Electron Energy | -8151.71496936 | Eh |
| Two Electron Energy | 3412.90486567 | Eh |
| Potential Energy | -4095.11981327 | Eh |
| Kinetic Energy | 2044.44682487 | Eh |
| Virial Ratio | 2.00304540 | |
| Dispersion correction | -0.023751199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.08673 | 0.30331 | -0.78342 |
| y | -42.54374 | 41.31911 | -1.22463 |
| z | 8.91138 | -7.76028 | 1.15109 |
| μ [Debye] | 4.71329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6729884 | Eh |
| Final Single Point Energy | -2050.6967396 | |
| CPCM Dielectric | -0.03717081 | Eh |
| Nuclear Repulsion | 2688.13711529 | Eh |
| Dispersion correction | -0.023751199 | Eh |
Report data
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