GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456360 |
| 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 | 1.725013 |
| F2 | C18 | 1.333884 |
| F3 | C18 | 1.339637 |
| F4 | C18 | 1.333570 |
| O5 | C15 | 1.340236 |
| O5 | C17 | 1.418834 |
| O6 | C15 | 1.203901 |
| O7 | C26 | 1.372107 |
| O7 | C23 | 1.363287 |
| N8 | C20 | 1.148198 |
| C9 | C10 | 1.504774 |
| C9 | C12 | 1.509852 |
| C9 | C13 | 1.510631 |
| C9 | C11 | 1.512325 |
| C10 | H32 | 1.084058 |
| C10 | C14 | 1.465624 |
| C10 | C11 | 1.528664 |
| C11 | H33 | 1.083608 |
| C11 | C15 | 1.475894 |
| C12 | H34 | 1.091279 |
| C12 | H35 | 1.091127 |
| C12 | H36 | 1.086054 |
| C13 | H37 | 1.090471 |
| C13 | H38 | 1.091758 |
| C13 | H39 | 1.091395 |
| C14 | C16 | 1.329190 |
| C14 | H40 | 1.081160 |
| C16 | C18 | 1.500405 |
| C17 | C19 | 1.514943 |
| C17 | C20 | 1.464624 |
| C17 | H41 | 1.095430 |
| C19 | C22 | 1.388510 |
| C19 | C21 | 1.384377 |
| C21 | H42 | 1.080968 |
| C21 | C23 | 1.387222 |
| C22 | C24 | 1.387122 |
| C22 | H43 | 1.082871 |
| C23 | C25 | 1.387059 |
| C24 | C25 | 1.387249 |
| C24 | H44 | 1.082030 |
| C25 | H45 | 1.082701 |
| C26 | C27 | 1.390740 |
| C26 | C28 | 1.386942 |
| C27 | H46 | 1.083106 |
| C27 | C29 | 1.387405 |
| C28 | H47 | 1.082899 |
| C28 | C30 | 1.388237 |
| C29 | C31 | 1.388486 |
| C29 | H48 | 1.082588 |
| C30 | H49 | 1.082043 |
| C30 | C31 | 1.387168 |
| C31 | H50 | 1.081655 |
Solvation input
| CPCM Dielectric | -0.03361866Eh |
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 | -1928.18115461 | Eh |
| Nuclear Repulsion | 3473.08856004 | Eh |
| Electronic Energy | -5401.26971465 | Eh |
| One Electron Energy | -9552.84994543 | Eh |
| Two Electron Energy | 4151.58023078 | Eh |
| Potential Energy | -3849.79246316 | Eh |
| Kinetic Energy | 1921.61130855 | Eh |
| Virial Ratio | 2.00341893 | |
| Dispersion correction | -0.034202312 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.63327 | -15.67820 | -0.04493 |
| y | 14.91462 | -13.72088 | 1.19374 |
| z | 22.46147 | -20.42944 | 2.03202 |
| μ [Debye] | 5.99139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18115461 | Eh |
| Final Single Point Energy | -1928.21535692 | |
| CPCM Dielectric | -0.03361866 | Eh |
| Nuclear Repulsion | 3473.08856004 | Eh |
| Dispersion correction | -0.034202312 | Eh |
Report data
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