GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF98_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456597 |
| 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 | 1.728952 |
| F2 | C18 | 1.332349 |
| F3 | C18 | 1.338121 |
| F4 | C18 | 1.337044 |
| O5 | C15 | 1.344425 |
| O5 | C17 | 1.424362 |
| O6 | C15 | 1.205414 |
| O7 | C26 | 1.376350 |
| O7 | C23 | 1.365735 |
| N8 | C20 | 1.149554 |
| C9 | C11 | 1.513880 |
| C9 | C13 | 1.508623 |
| C9 | C12 | 1.507673 |
| C9 | C10 | 1.503651 |
| C10 | H32 | 1.083207 |
| C10 | C14 | 1.462539 |
| C10 | C11 | 1.523727 |
| C11 | C15 | 1.470533 |
| C11 | H33 | 1.083224 |
| C12 | H35 | 1.086686 |
| C12 | H36 | 1.091074 |
| C12 | H34 | 1.092105 |
| C13 | H39 | 1.090879 |
| C13 | H37 | 1.091013 |
| C13 | H38 | 1.090205 |
| C14 | H40 | 1.080665 |
| C14 | C16 | 1.327992 |
| C16 | C18 | 1.494351 |
| C17 | C19 | 1.510149 |
| C17 | H41 | 1.094776 |
| C17 | C20 | 1.463014 |
| C19 | C22 | 1.386007 |
| C19 | C21 | 1.390625 |
| C21 | H42 | 1.083565 |
| C21 | C23 | 1.387092 |
| C22 | C24 | 1.388518 |
| C22 | H43 | 1.082116 |
| C23 | C25 | 1.390759 |
| C24 | H44 | 1.081577 |
| C24 | C25 | 1.383955 |
| C25 | H45 | 1.082501 |
| C26 | C28 | 1.389429 |
| C26 | C27 | 1.386229 |
| C27 | H46 | 1.082565 |
| C27 | C29 | 1.388425 |
| C28 | H47 | 1.083667 |
| C28 | C30 | 1.387093 |
| C29 | H48 | 1.082082 |
| C29 | C31 | 1.387553 |
| C30 | C31 | 1.389337 |
| C30 | H49 | 1.082166 |
| C31 | H50 | 1.081749 |
Solvation input
| CPCM Dielectric | -0.03822994Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17320263 | Eh |
| Nuclear Repulsion | 3182.24616531 | Eh |
| Electronic Energy | -5110.41936794 | Eh |
| One Electron Energy | -8970.88304203 | Eh |
| Two Electron Energy | 3860.46367409 | Eh |
| Potential Energy | -3849.78604152 | Eh |
| Kinetic Energy | 1921.61283889 | Eh |
| Virial Ratio | 2.00341399 | |
| Dispersion correction | -0.027060526 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.40560 | -11.21216 | -0.80656 |
| y | -39.09392 | 38.58359 | -0.51033 |
| z | 31.94410 | -30.06440 | 1.87969 |
| μ [Debye] | 5.35845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17320263 | Eh |
| Final Single Point Energy | -1928.20026315 | |
| CPCM Dielectric | -0.03822994 | Eh |
| Nuclear Repulsion | 3182.24616531 | Eh |
| Dispersion correction | -0.027060526 | Eh |
Report data
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