GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456329 |
| 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 | 1.729290 |
| F2 | C18 | 1.337573 |
| F3 | C18 | 1.337553 |
| F4 | C18 | 1.332085 |
| O5 | C15 | 1.342953 |
| O5 | C17 | 1.423838 |
| O6 | C15 | 1.203971 |
| O7 | C26 | 1.369339 |
| O7 | C23 | 1.362278 |
| N8 | C20 | 1.148267 |
| C9 | C10 | 1.504030 |
| C9 | C11 | 1.513663 |
| C9 | C13 | 1.509582 |
| C9 | C12 | 1.507841 |
| C10 | C14 | 1.463724 |
| C10 | C11 | 1.524904 |
| C10 | H32 | 1.083463 |
| C11 | C15 | 1.472554 |
| C11 | H33 | 1.083477 |
| C12 | H34 | 1.090912 |
| C12 | H36 | 1.086019 |
| C12 | H35 | 1.091149 |
| C13 | H38 | 1.090332 |
| C13 | H39 | 1.091420 |
| C13 | H37 | 1.091276 |
| C14 | H40 | 1.081029 |
| C14 | C16 | 1.328572 |
| C16 | C18 | 1.495914 |
| C17 | C19 | 1.510131 |
| C17 | H41 | 1.094599 |
| C17 | C20 | 1.464381 |
| C19 | C21 | 1.390497 |
| C19 | C22 | 1.386582 |
| C21 | C23 | 1.387226 |
| C21 | H42 | 1.084105 |
| C22 | H43 | 1.082286 |
| C22 | C24 | 1.387906 |
| C23 | C25 | 1.390347 |
| C24 | H44 | 1.081941 |
| C24 | C25 | 1.384213 |
| C25 | H45 | 1.082874 |
| C26 | C28 | 1.387840 |
| C26 | C27 | 1.389775 |
| C27 | C29 | 1.387509 |
| C27 | H46 | 1.082826 |
| C28 | C30 | 1.387578 |
| C28 | H47 | 1.083008 |
| C29 | C31 | 1.388488 |
| C29 | H48 | 1.082413 |
| C30 | C31 | 1.387842 |
| C30 | H49 | 1.082437 |
| C31 | H50 | 1.082015 |
Solvation input
| CPCM Dielectric | -0.03036076Eh |
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 | -1928.18781333 | Eh |
| Nuclear Repulsion | 3102.02928301 | Eh |
| Electronic Energy | -5030.21709634 | Eh |
| One Electron Energy | -8811.01471424 | Eh |
| Two Electron Energy | 3780.79761790 | Eh |
| Potential Energy | -3849.80679095 | Eh |
| Kinetic Energy | 1921.61897762 | Eh |
| Virial Ratio | 2.00341839 | |
| Dispersion correction | -0.024714851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.04994 | -13.96083 | 0.08912 |
| y | -34.27445 | 34.22889 | -0.04556 |
| z | 40.96273 | -39.05621 | 1.90653 |
| μ [Debye] | 4.85268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18781333 | Eh |
| Final Single Point Energy | -1928.21252818 | |
| CPCM Dielectric | -0.03036076 | Eh |
| Nuclear Repulsion | 3102.02928301 | Eh |
| Dispersion correction | -0.024714851 | Eh |
Report data
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