GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF238_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456383 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.729117 |
| F2 | C18 | 1.336671 |
| F3 | C18 | 1.337677 |
| F4 | C18 | 1.332041 |
| O5 | C15 | 1.343467 |
| O5 | C17 | 1.424931 |
| O6 | C15 | 1.203725 |
| O7 | C26 | 1.373751 |
| O7 | C23 | 1.360900 |
| N8 | C20 | 1.148165 |
| C9 | C12 | 1.508456 |
| C9 | C10 | 1.502864 |
| C9 | C11 | 1.509768 |
| C9 | C13 | 1.510576 |
| C10 | C11 | 1.528774 |
| C10 | H32 | 1.083124 |
| C10 | C14 | 1.462745 |
| C11 | C15 | 1.473537 |
| C11 | H33 | 1.083363 |
| C12 | H34 | 1.091345 |
| C12 | H36 | 1.085764 |
| C12 | H35 | 1.091370 |
| C13 | H39 | 1.091726 |
| C13 | H38 | 1.090572 |
| C13 | H37 | 1.091378 |
| C14 | H40 | 1.082272 |
| C14 | C16 | 1.328765 |
| C16 | C18 | 1.495087 |
| C17 | C19 | 1.508882 |
| C17 | H41 | 1.094193 |
| C17 | C20 | 1.464046 |
| C19 | C22 | 1.385745 |
| C19 | C21 | 1.391731 |
| C21 | C23 | 1.386439 |
| C21 | H42 | 1.083704 |
| C22 | C24 | 1.389748 |
| C22 | H43 | 1.082209 |
| C23 | C25 | 1.391891 |
| C24 | C25 | 1.383306 |
| C24 | H44 | 1.081924 |
| C25 | H45 | 1.082828 |
| C26 | C27 | 1.385329 |
| C26 | C28 | 1.389178 |
| C27 | C29 | 1.388973 |
| C27 | H46 | 1.082801 |
| C28 | H47 | 1.083255 |
| C28 | C30 | 1.386717 |
| C29 | C31 | 1.387325 |
| C29 | H48 | 1.082315 |
| C30 | C31 | 1.389386 |
| C30 | H49 | 1.082376 |
| C31 | H50 | 1.082097 |
Solvation input
| CPCM Dielectric | -0.03095609Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18701397 | Eh |
| Nuclear Repulsion | 3127.44533383 | Eh |
| Electronic Energy | -5055.63234780 | Eh |
| One Electron Energy | -8861.50209124 | Eh |
| Two Electron Energy | 3805.86974344 | Eh |
| Potential Energy | -3849.80722542 | Eh |
| Kinetic Energy | 1921.62021145 | Eh |
| Virial Ratio | 2.00341733 | |
| Dispersion correction | -0.024926867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.47124 | -17.48174 | -0.01050 |
| y | -27.30391 | 27.50346 | 0.19955 |
| z | 41.98449 | -39.37743 | 2.60706 |
| μ [Debye] | 6.64606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18701397 | Eh |
| Final Single Point Energy | -1928.21194084 | |
| CPCM Dielectric | -0.03095609 | Eh |
| Nuclear Repulsion | 3127.44533383 | Eh |
| Dispersion correction | -0.024926867 | Eh |
Report data
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