GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456525 |
| 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 | 1.728075 |
| F2 | C18 | 1.332796 |
| F3 | C18 | 1.337956 |
| F4 | C18 | 1.336860 |
| O5 | C15 | 1.349654 |
| O5 | C17 | 1.420714 |
| O6 | C15 | 1.204197 |
| O7 | C23 | 1.363979 |
| O7 | C26 | 1.371157 |
| N8 | C20 | 1.150234 |
| C9 | C10 | 1.507149 |
| C9 | C12 | 1.508852 |
| C9 | C13 | 1.511206 |
| C9 | C11 | 1.499973 |
| C10 | H32 | 1.082873 |
| C10 | C14 | 1.462789 |
| C10 | C11 | 1.538349 |
| C11 | C15 | 1.470849 |
| C11 | H33 | 1.083486 |
| C12 | H35 | 1.090914 |
| C12 | H36 | 1.090749 |
| C12 | H34 | 1.085346 |
| C13 | H38 | 1.090295 |
| C13 | H39 | 1.091121 |
| C13 | H37 | 1.090803 |
| C14 | C16 | 1.328075 |
| C14 | H40 | 1.081791 |
| C16 | C18 | 1.495827 |
| C17 | H41 | 1.093062 |
| C17 | C20 | 1.465389 |
| C17 | C19 | 1.515113 |
| C19 | C21 | 1.389893 |
| C19 | C22 | 1.386331 |
| C21 | H42 | 1.083396 |
| C21 | C23 | 1.385891 |
| C22 | H43 | 1.082121 |
| C22 | C24 | 1.388708 |
| C23 | C25 | 1.390421 |
| C24 | H44 | 1.081697 |
| C24 | C25 | 1.385327 |
| C25 | H45 | 1.081713 |
| C26 | C28 | 1.388106 |
| C26 | C27 | 1.389102 |
| C27 | H46 | 1.082552 |
| C27 | C29 | 1.388228 |
| C28 | C30 | 1.386940 |
| C28 | H47 | 1.082564 |
| C29 | C31 | 1.388410 |
| C29 | H48 | 1.082066 |
| C30 | C31 | 1.388392 |
| C30 | H49 | 1.082060 |
| C31 | H50 | 1.081726 |
Solvation input
| CPCM Dielectric | -0.03788868Eh |
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 | -1928.17030722 | Eh |
| Nuclear Repulsion | 3405.41377607 | Eh |
| Electronic Energy | -5333.58408329 | Eh |
| One Electron Energy | -9418.80793553 | Eh |
| Two Electron Energy | 4085.22385223 | Eh |
| Potential Energy | -3849.77740042 | Eh |
| Kinetic Energy | 1921.60709320 | Eh |
| Virial Ratio | 2.00341548 | |
| Dispersion correction | -0.030772068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.32841 | -11.18790 | -0.85949 |
| y | 9.60206 | -9.57354 | 0.02852 |
| z | 10.72113 | -8.66293 | 2.05820 |
| μ [Debye] | 5.66982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17030722 | Eh |
| Final Single Point Energy | -1928.20107929 | |
| CPCM Dielectric | -0.03788868 | Eh |
| Nuclear Repulsion | 3405.41377607 | Eh |
| Dispersion correction | -0.030772068 | Eh |
Report data
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