GENERAL INFO
| Title: | Cypermethrin_beta_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457167 |
| 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 | 1.721437 |
| Cl2 | C14 | 1.722723 |
| O3 | C13 | 1.343261 |
| O3 | C15 | 1.423918 |
| O4 | C13 | 1.203669 |
| O5 | C23 | 1.369138 |
| O5 | C20 | 1.362363 |
| N6 | C17 | 1.148358 |
| C7 | C8 | 1.500160 |
| C7 | C10 | 1.508482 |
| C7 | C11 | 1.509441 |
| C7 | C9 | 1.516743 |
| C8 | H29 | 1.084016 |
| C8 | C9 | 1.517766 |
| C8 | C12 | 1.467110 |
| C9 | H30 | 1.084051 |
| C9 | C13 | 1.472854 |
| C10 | H32 | 1.091622 |
| C10 | H33 | 1.087715 |
| C10 | H31 | 1.091813 |
| C11 | H35 | 1.091358 |
| C11 | H36 | 1.089428 |
| C11 | H34 | 1.091670 |
| C12 | H37 | 1.083418 |
| C12 | C14 | 1.326812 |
| C15 | C17 | 1.464681 |
| C15 | H38 | 1.094559 |
| C15 | C16 | 1.509784 |
| C16 | C19 | 1.386697 |
| C16 | C18 | 1.390550 |
| C18 | C20 | 1.387046 |
| C18 | H39 | 1.084263 |
| C19 | C21 | 1.387958 |
| C19 | H40 | 1.082245 |
| C20 | C22 | 1.390026 |
| C21 | C22 | 1.384116 |
| C21 | H41 | 1.081878 |
| C22 | H42 | 1.082825 |
| C23 | C24 | 1.389925 |
| C23 | C25 | 1.387552 |
| C24 | H43 | 1.082868 |
| C24 | C26 | 1.387428 |
| C25 | C27 | 1.387480 |
| C25 | H44 | 1.082959 |
| C26 | C28 | 1.388374 |
| C26 | H45 | 1.082489 |
| C27 | C28 | 1.387890 |
| C27 | H46 | 1.082400 |
| C28 | H47 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.03074756Eh |
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 | -2050.68691536 | Eh |
| Nuclear Repulsion | 2724.01585412 | Eh |
| Electronic Energy | -4774.70276949 | Eh |
| One Electron Energy | -8223.69631534 | Eh |
| Two Electron Energy | 3448.99354585 | Eh |
| Potential Energy | -4095.15928372 | Eh |
| Kinetic Energy | 2044.47236835 | Eh |
| Virial Ratio | 2.00303968 | |
| Dispersion correction | -0.023082342 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.68098 | -16.03479 | -0.35381 |
| y | 0.54946 | -1.18882 | -0.63936 |
| z | -20.33832 | 20.11483 | -0.22349 |
| μ [Debye] | 1.94229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68691536 | Eh |
| Final Single Point Energy | -2050.70999771 | |
| CPCM Dielectric | -0.03074756 | Eh |
| Nuclear Repulsion | 2724.01585412 | Eh |
| Dispersion correction | -0.023082342 | Eh |
Report data
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