GENERAL INFO
| Title: | Cypermethrin_zeta_CONF233_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458110 |
| 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 | 1.722365 |
| Cl2 | C14 | 1.722499 |
| O3 | C15 | 1.419799 |
| O3 | C13 | 1.339275 |
| O4 | C13 | 1.204711 |
| O5 | C20 | 1.361614 |
| O5 | C23 | 1.369278 |
| N6 | C17 | 1.148258 |
| C7 | C9 | 1.514899 |
| C7 | C11 | 1.511007 |
| C7 | C8 | 1.498326 |
| C7 | C10 | 1.510657 |
| C8 | C9 | 1.526466 |
| C8 | C12 | 1.466449 |
| C8 | H29 | 1.083158 |
| C9 | H30 | 1.083968 |
| C9 | C13 | 1.473091 |
| C10 | H33 | 1.091520 |
| C10 | H31 | 1.086711 |
| C10 | H32 | 1.091476 |
| C11 | H35 | 1.091528 |
| C11 | H36 | 1.091235 |
| C11 | H34 | 1.089442 |
| C12 | C14 | 1.327495 |
| C12 | H37 | 1.083357 |
| C15 | C16 | 1.510201 |
| C15 | C17 | 1.464543 |
| C15 | H38 | 1.094341 |
| C16 | C19 | 1.390776 |
| C16 | C18 | 1.386373 |
| C18 | H39 | 1.083322 |
| C18 | C20 | 1.390844 |
| C19 | H40 | 1.082966 |
| C19 | C21 | 1.384961 |
| C20 | C22 | 1.387686 |
| C21 | C22 | 1.386730 |
| C21 | H41 | 1.081956 |
| C22 | H42 | 1.082718 |
| C23 | C24 | 1.389714 |
| C23 | C25 | 1.387479 |
| C24 | C26 | 1.387405 |
| C24 | H43 | 1.083077 |
| C25 | C27 | 1.387425 |
| C25 | H44 | 1.082934 |
| C26 | H45 | 1.082460 |
| C26 | C28 | 1.388744 |
| C27 | H46 | 1.082398 |
| C27 | C28 | 1.387909 |
| C28 | H47 | 1.082002 |
Solvation input
| CPCM Dielectric | -0.03175857Eh |
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 | -2050.68379767 | Eh |
| Nuclear Repulsion | 2749.81710080 | Eh |
| Electronic Energy | -4800.50089848 | Eh |
| One Electron Energy | -8274.83697723 | Eh |
| Two Electron Energy | 3474.33607875 | Eh |
| Potential Energy | -4095.15631487 | Eh |
| Kinetic Energy | 2044.47251720 | Eh |
| Virial Ratio | 2.00303808 | |
| Dispersion correction | -0.024555612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.30938 | -11.99976 | -0.69038 |
| y | -2.14213 | 2.81737 | 0.67525 |
| z | 25.80001 | -25.27179 | 0.52822 |
| μ [Debye] | 2.79782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68379767 | Eh |
| Final Single Point Energy | -2050.70835328 | |
| CPCM Dielectric | -0.03175857 | Eh |
| Nuclear Repulsion | 2749.8171008 | Eh |
| Dispersion correction | -0.024555612 | Eh |
Report data
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