GENERAL INFO
| Title: | Cypermethrin_beta_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457295 |
| 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 | 1.719264 |
| Cl2 | C14 | 1.722378 |
| O3 | C15 | 1.416684 |
| O3 | C13 | 1.346983 |
| O4 | C13 | 1.203237 |
| O5 | C20 | 1.367292 |
| O5 | C23 | 1.365499 |
| N6 | C17 | 1.148342 |
| C7 | C10 | 1.509472 |
| C7 | C8 | 1.492678 |
| C7 | C11 | 1.510079 |
| C7 | C9 | 1.514510 |
| C8 | C12 | 1.470716 |
| C8 | H29 | 1.085104 |
| C8 | C9 | 1.528782 |
| C9 | C13 | 1.470229 |
| C9 | H30 | 1.083649 |
| C10 | H33 | 1.086783 |
| C10 | H32 | 1.091491 |
| C10 | H31 | 1.091367 |
| C11 | H34 | 1.091543 |
| C11 | H35 | 1.091160 |
| C11 | H36 | 1.089948 |
| C12 | C14 | 1.326913 |
| C12 | H37 | 1.083150 |
| C15 | C16 | 1.514484 |
| C15 | C17 | 1.465091 |
| C15 | H38 | 1.095607 |
| C16 | C19 | 1.386907 |
| C16 | C18 | 1.388668 |
| C18 | H39 | 1.083335 |
| C18 | C20 | 1.384909 |
| C19 | C21 | 1.387702 |
| C19 | H40 | 1.083051 |
| C20 | C22 | 1.388861 |
| C21 | H41 | 1.081945 |
| C21 | C22 | 1.385264 |
| C22 | H42 | 1.082910 |
| C23 | C25 | 1.390048 |
| C23 | C24 | 1.389611 |
| C24 | H43 | 1.082940 |
| C24 | C26 | 1.385715 |
| C25 | H44 | 1.082533 |
| C25 | C27 | 1.389047 |
| C26 | C28 | 1.388925 |
| C26 | H45 | 1.082428 |
| C27 | H46 | 1.082492 |
| C27 | C28 | 1.387024 |
| C28 | H47 | 1.081910 |
Solvation input
| CPCM Dielectric | -0.03210527Eh |
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 | -2050.68444843 | Eh |
| Nuclear Repulsion | 2889.25568891 | Eh |
| Electronic Energy | -4939.94013734 | Eh |
| One Electron Energy | -8554.44909934 | Eh |
| Two Electron Energy | 3614.50896199 | Eh |
| Potential Energy | -4095.16313911 | Eh |
| Kinetic Energy | 2044.47869068 | Eh |
| Virial Ratio | 2.00303537 | |
| Dispersion correction | -0.026559403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.18721 | -7.12022 | -0.93301 |
| y | -11.56046 | 10.77848 | -0.78198 |
| z | 14.40160 | -12.85435 | 1.54725 |
| μ [Debye] | 5.00416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68444843 | Eh |
| Final Single Point Energy | -2050.71100783 | |
| CPCM Dielectric | -0.03210527 | Eh |
| Nuclear Repulsion | 2889.25568891 | Eh |
| Dispersion correction | -0.026559403 | Eh |
Report data
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