GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456592 |
| 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 | 1.724550 |
| F2 | C18 | 1.339686 |
| F3 | C18 | 1.330907 |
| F4 | C18 | 1.337607 |
| O5 | C15 | 1.347503 |
| O5 | C17 | 1.418538 |
| O6 | C15 | 1.205774 |
| O7 | C23 | 1.367586 |
| O7 | C26 | 1.373494 |
| N8 | C20 | 1.150427 |
| C9 | C13 | 1.511129 |
| C9 | C12 | 1.507964 |
| C9 | C10 | 1.486362 |
| C9 | C11 | 1.520411 |
| C10 | H32 | 1.086070 |
| C10 | C14 | 1.474122 |
| C10 | C11 | 1.529690 |
| C11 | C15 | 1.466710 |
| C11 | H33 | 1.082837 |
| C12 | H36 | 1.086531 |
| C12 | H34 | 1.091826 |
| C12 | H35 | 1.091017 |
| C13 | H37 | 1.090611 |
| C13 | H39 | 1.091151 |
| C13 | H38 | 1.090762 |
| C14 | C16 | 1.326135 |
| C14 | H40 | 1.083108 |
| C16 | C18 | 1.493954 |
| C17 | H41 | 1.093282 |
| C17 | C20 | 1.467798 |
| C17 | C19 | 1.515249 |
| C19 | C22 | 1.390584 |
| C19 | C21 | 1.386234 |
| C21 | C23 | 1.388756 |
| C21 | H42 | 1.083155 |
| C22 | H43 | 1.081586 |
| C22 | C24 | 1.385698 |
| C23 | C25 | 1.387851 |
| C24 | H44 | 1.081847 |
| C24 | C25 | 1.387089 |
| C25 | H45 | 1.082229 |
| C26 | C27 | 1.387323 |
| C26 | C28 | 1.389084 |
| C27 | H46 | 1.082456 |
| C27 | C29 | 1.387830 |
| C28 | C30 | 1.387571 |
| C28 | H47 | 1.082090 |
| C29 | C31 | 1.387808 |
| C29 | H48 | 1.082033 |
| C30 | C31 | 1.388834 |
| C30 | H49 | 1.082137 |
| C31 | H50 | 1.081771 |
Solvation input
| CPCM Dielectric | -0.03902189Eh |
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 | -1928.17011540 | Eh |
| Nuclear Repulsion | 3352.36723207 | Eh |
| Electronic Energy | -5280.53734748 | Eh |
| One Electron Energy | -9313.43742768 | Eh |
| Two Electron Energy | 4032.90008020 | Eh |
| Potential Energy | -3849.77604906 | Eh |
| Kinetic Energy | 1921.60593365 | Eh |
| Virial Ratio | 2.00341599 | |
| Dispersion correction | -0.029210048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.93420 | -11.57718 | -0.64299 |
| y | 8.13644 | -6.13263 | 2.00380 |
| z | -10.97245 | 12.96775 | 1.99530 |
| μ [Debye] | 7.37116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1701154 | Eh |
| Final Single Point Energy | -1928.19932545 | |
| CPCM Dielectric | -0.03902189 | Eh |
| Nuclear Repulsion | 3352.36723207 | Eh |
| Dispersion correction | -0.029210048 | Eh |
Report data
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