GENERAL INFO
| Title: | Cypermethrin_zeta_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458081 |
| 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 | 1.721999 |
| Cl2 | C14 | 1.722408 |
| O3 | C15 | 1.422235 |
| O3 | C13 | 1.339422 |
| O4 | C13 | 1.204851 |
| O5 | C20 | 1.362472 |
| O5 | C23 | 1.368765 |
| N6 | C17 | 1.148284 |
| C7 | C10 | 1.509776 |
| C7 | C9 | 1.516064 |
| C7 | C8 | 1.497870 |
| C7 | C11 | 1.510614 |
| C8 | C9 | 1.524489 |
| C8 | C12 | 1.467882 |
| C8 | H29 | 1.083473 |
| C9 | H30 | 1.084062 |
| C9 | C13 | 1.473829 |
| C10 | H31 | 1.087071 |
| C10 | H33 | 1.091297 |
| C10 | H32 | 1.091439 |
| C11 | H35 | 1.091189 |
| C11 | H34 | 1.091568 |
| C11 | H36 | 1.089431 |
| C12 | C14 | 1.327056 |
| C12 | H37 | 1.083260 |
| C15 | H38 | 1.094655 |
| C15 | C16 | 1.510358 |
| C15 | C17 | 1.464204 |
| C16 | C19 | 1.390588 |
| C16 | C18 | 1.385577 |
| C18 | H39 | 1.083085 |
| C18 | C20 | 1.389624 |
| C19 | H40 | 1.083218 |
| C19 | C21 | 1.385289 |
| C20 | C22 | 1.387501 |
| C21 | H41 | 1.081956 |
| C21 | C22 | 1.387149 |
| C22 | H42 | 1.082781 |
| C23 | C25 | 1.390195 |
| C23 | C24 | 1.388091 |
| C24 | H43 | 1.083096 |
| C24 | C26 | 1.387342 |
| C25 | C27 | 1.387864 |
| C25 | H44 | 1.082970 |
| C26 | H45 | 1.082501 |
| C26 | C28 | 1.388248 |
| C27 | H46 | 1.082503 |
| C27 | C28 | 1.388274 |
| C28 | H47 | 1.082052 |
Solvation input
| CPCM Dielectric | -0.03118143Eh |
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 | -2050.68350125 | Eh |
| Nuclear Repulsion | 2781.30122804 | Eh |
| Electronic Energy | -4831.98472930 | Eh |
| One Electron Energy | -8337.87210233 | Eh |
| Two Electron Energy | 3505.88737303 | Eh |
| Potential Energy | -4095.15309003 | Eh |
| Kinetic Energy | 2044.46958878 | Eh |
| Virial Ratio | 2.00303938 | |
| Dispersion correction | -0.025080189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.60219 | -5.03775 | -1.43556 |
| y | -0.70983 | 1.44046 | 0.73063 |
| z | 29.25142 | -28.25585 | 0.99557 |
| μ [Debye] | 4.81321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68350125 | Eh |
| Final Single Point Energy | -2050.70858144 | |
| CPCM Dielectric | -0.03118143 | Eh |
| Nuclear Repulsion | 2781.30122804 | Eh |
| Dispersion correction | -0.025080189 | Eh |
Report data
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