GENERAL INFO
| Title: | Cypermethrin_zeta_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458073 |
| 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 | 1.720871 |
| Cl2 | C14 | 1.722886 |
| O3 | C13 | 1.343262 |
| O3 | C15 | 1.427059 |
| O4 | C13 | 1.203784 |
| O5 | C20 | 1.359403 |
| O5 | C23 | 1.373639 |
| N6 | C17 | 1.148459 |
| C7 | C10 | 1.509123 |
| C7 | C9 | 1.517279 |
| C7 | C8 | 1.500114 |
| C7 | C11 | 1.509195 |
| C8 | C9 | 1.519060 |
| C8 | H29 | 1.084048 |
| C8 | C12 | 1.467461 |
| C9 | H30 | 1.083967 |
| C9 | C13 | 1.472020 |
| C10 | H31 | 1.087121 |
| C10 | H32 | 1.091715 |
| C10 | H33 | 1.091505 |
| C11 | H34 | 1.091465 |
| C11 | H36 | 1.089019 |
| C11 | H35 | 1.091226 |
| C12 | C14 | 1.327136 |
| C12 | H37 | 1.083606 |
| C15 | C17 | 1.463795 |
| C15 | C16 | 1.508199 |
| C15 | H38 | 1.094230 |
| C16 | C19 | 1.386085 |
| C16 | C18 | 1.392187 |
| C18 | C20 | 1.386911 |
| C18 | H39 | 1.083623 |
| C19 | H40 | 1.081969 |
| C19 | C21 | 1.389234 |
| C20 | C22 | 1.392567 |
| C21 | C22 | 1.382560 |
| C21 | H41 | 1.081976 |
| C22 | H42 | 1.082881 |
| C23 | C25 | 1.385468 |
| C23 | C24 | 1.388464 |
| C24 | C26 | 1.386879 |
| C24 | H43 | 1.083234 |
| C25 | H44 | 1.082856 |
| C25 | C27 | 1.388653 |
| C26 | H45 | 1.082315 |
| C26 | C28 | 1.389174 |
| C27 | H46 | 1.082303 |
| C27 | C28 | 1.387563 |
| C28 | H47 | 1.082089 |
Solvation input
| CPCM Dielectric | -0.03040310Eh |
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 | -2050.68677768 | Eh |
| Nuclear Repulsion | 2719.59899781 | Eh |
| Electronic Energy | -4770.28577549 | Eh |
| One Electron Energy | -8214.46457351 | Eh |
| Two Electron Energy | 3444.17879802 | Eh |
| Potential Energy | -4095.16104880 | Eh |
| Kinetic Energy | 2044.47427112 | Eh |
| Virial Ratio | 2.00303868 | |
| Dispersion correction | -0.023394790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.62637 | -6.30788 | -0.68151 |
| y | -28.70681 | 28.40675 | -0.30005 |
| z | 22.93663 | -20.99443 | 1.94221 |
| μ [Debye] | 5.28709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68677768 | Eh |
| Final Single Point Energy | -2050.71017247 | |
| CPCM Dielectric | -0.0304031 | Eh |
| Nuclear Repulsion | 2719.59899781 | Eh |
| Dispersion correction | -0.023394790 | Eh |
Report data
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