GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF192_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456526 |
| 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 | 1.727937 |
| F2 | C18 | 1.336665 |
| F3 | C18 | 1.332438 |
| F4 | C18 | 1.337688 |
| O5 | C15 | 1.335959 |
| O5 | C17 | 1.423453 |
| O6 | C15 | 1.206415 |
| O7 | C26 | 1.375545 |
| O7 | C23 | 1.363378 |
| N8 | C20 | 1.150318 |
| C9 | C12 | 1.508628 |
| C9 | C13 | 1.508758 |
| C9 | C10 | 1.498320 |
| C9 | C11 | 1.515810 |
| C10 | H32 | 1.085353 |
| C10 | C14 | 1.473298 |
| C10 | C11 | 1.520040 |
| C11 | C15 | 1.474485 |
| C11 | H33 | 1.084139 |
| C12 | H36 | 1.091112 |
| C12 | H34 | 1.090911 |
| C12 | H35 | 1.089028 |
| C13 | H38 | 1.090220 |
| C13 | H37 | 1.091326 |
| C13 | H39 | 1.091033 |
| C14 | H40 | 1.083031 |
| C14 | C16 | 1.326873 |
| C16 | C18 | 1.494734 |
| C17 | H41 | 1.093730 |
| C17 | C20 | 1.466718 |
| C17 | C19 | 1.505766 |
| C19 | C22 | 1.388331 |
| C19 | C21 | 1.387123 |
| C21 | H42 | 1.084430 |
| C21 | C23 | 1.387750 |
| C22 | H43 | 1.082131 |
| C22 | C24 | 1.386406 |
| C23 | C25 | 1.390396 |
| C24 | H44 | 1.081593 |
| C24 | C25 | 1.386291 |
| C25 | H45 | 1.081724 |
| C26 | C28 | 1.385845 |
| C26 | C27 | 1.388623 |
| C27 | C29 | 1.386816 |
| C27 | H46 | 1.082957 |
| C28 | C30 | 1.388558 |
| C28 | H47 | 1.082708 |
| C29 | H48 | 1.082017 |
| C29 | C31 | 1.389446 |
| C30 | C31 | 1.387655 |
| C30 | H49 | 1.082072 |
| C31 | H50 | 1.081705 |
Solvation input
| CPCM Dielectric | -0.04091319Eh |
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 | -1928.17083993 | Eh |
| Nuclear Repulsion | 3347.63157836 | Eh |
| Electronic Energy | -5275.80241829 | Eh |
| One Electron Energy | -9302.65226264 | Eh |
| Two Electron Energy | 4026.84984436 | Eh |
| Potential Energy | -3849.78955835 | Eh |
| Kinetic Energy | 1921.61871842 | Eh |
| Virial Ratio | 2.00340969 | |
| Dispersion correction | -0.029603778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.70292 | -11.19808 | -1.49516 |
| y | 0.28170 | -0.54077 | -0.25907 |
| z | -20.23917 | 21.01552 | 0.77634 |
| μ [Debye] | 4.33249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17083993 | Eh |
| Final Single Point Energy | -1928.20044371 | |
| CPCM Dielectric | -0.04091319 | Eh |
| Nuclear Repulsion | 3347.63157836 | Eh |
| Dispersion correction | -0.029603778 | Eh |
Report data
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