GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF122_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456507 |
| 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 | 1.726235 |
| F2 | C18 | 1.337628 |
| F3 | C18 | 1.332997 |
| F4 | C18 | 1.337667 |
| O5 | C15 | 1.335282 |
| O5 | C17 | 1.422266 |
| O6 | C15 | 1.207555 |
| O7 | C23 | 1.363819 |
| O7 | C26 | 1.379084 |
| N8 | C20 | 1.150478 |
| C9 | C12 | 1.508844 |
| C9 | C13 | 1.508641 |
| C9 | C10 | 1.494928 |
| C9 | C11 | 1.518798 |
| C10 | C14 | 1.471140 |
| C10 | H32 | 1.085367 |
| C10 | C11 | 1.522630 |
| C11 | C15 | 1.472645 |
| C11 | H33 | 1.083700 |
| C12 | H35 | 1.091191 |
| C12 | H36 | 1.090810 |
| C12 | H34 | 1.088022 |
| C13 | H38 | 1.090193 |
| C13 | H37 | 1.091310 |
| C13 | H39 | 1.090909 |
| C14 | H40 | 1.083019 |
| C14 | C16 | 1.326213 |
| C16 | C18 | 1.493476 |
| C17 | H41 | 1.094105 |
| C17 | C20 | 1.467841 |
| C17 | C19 | 1.505902 |
| C19 | C22 | 1.388399 |
| C19 | C21 | 1.388133 |
| C21 | H42 | 1.084463 |
| C21 | C23 | 1.388590 |
| C22 | H43 | 1.082196 |
| C22 | C24 | 1.386490 |
| C23 | C25 | 1.391172 |
| C24 | H44 | 1.081653 |
| C24 | C25 | 1.386610 |
| C25 | H45 | 1.081857 |
| C26 | C28 | 1.387812 |
| C26 | C27 | 1.385300 |
| C27 | H46 | 1.082567 |
| C27 | C29 | 1.389282 |
| C28 | H47 | 1.082113 |
| C28 | C30 | 1.386900 |
| C29 | H48 | 1.082046 |
| C29 | C31 | 1.387848 |
| C30 | C31 | 1.389382 |
| C30 | H49 | 1.082015 |
| C31 | H50 | 1.081841 |
Solvation input
| CPCM Dielectric | -0.04076826Eh |
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 | -1928.17180018 | Eh |
| Nuclear Repulsion | 3339.24358175 | Eh |
| Electronic Energy | -5267.41538193 | Eh |
| One Electron Energy | -9285.48230528 | Eh |
| Two Electron Energy | 4018.06692336 | Eh |
| Potential Energy | -3849.78335103 | Eh |
| Kinetic Energy | 1921.61155084 | Eh |
| Virial Ratio | 2.00341393 | |
| Dispersion correction | -0.029346720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.89686 | -6.93040 | -2.03355 |
| y | -1.69702 | 1.26275 | -0.43427 |
| z | -23.99648 | 24.66375 | 0.66727 |
| μ [Debye] | 5.55088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17180018 | Eh |
| Final Single Point Energy | -1928.2011469 | |
| CPCM Dielectric | -0.04076826 | Eh |
| Nuclear Repulsion | 3339.24358175 | Eh |
| Dispersion correction | -0.029346720 | Eh |
Report data
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