GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF96_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456595 |
| 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 | 1.726395 |
| F2 | C18 | 1.336841 |
| F3 | C18 | 1.338433 |
| F4 | C18 | 1.332725 |
| O5 | C17 | 1.425199 |
| O5 | C15 | 1.337023 |
| O6 | C15 | 1.206178 |
| O7 | C23 | 1.364041 |
| O7 | C26 | 1.380114 |
| N8 | C20 | 1.150365 |
| C9 | C12 | 1.508936 |
| C9 | C13 | 1.507802 |
| C9 | C10 | 1.500792 |
| C9 | C11 | 1.512014 |
| C10 | H32 | 1.085277 |
| C10 | C14 | 1.470420 |
| C10 | C11 | 1.516606 |
| C11 | H33 | 1.084536 |
| C11 | C15 | 1.475972 |
| C12 | H34 | 1.090823 |
| C12 | H35 | 1.089470 |
| C12 | H36 | 1.090954 |
| C13 | H38 | 1.090165 |
| C13 | H37 | 1.091287 |
| C13 | H39 | 1.091045 |
| C14 | C16 | 1.326010 |
| C14 | H40 | 1.082760 |
| C16 | C18 | 1.492772 |
| C17 | H41 | 1.093804 |
| C17 | C20 | 1.466586 |
| C17 | C19 | 1.505648 |
| C19 | C22 | 1.389405 |
| C19 | C21 | 1.387503 |
| C21 | H42 | 1.084112 |
| C21 | C23 | 1.389661 |
| C22 | H43 | 1.082127 |
| C22 | C24 | 1.385481 |
| C23 | C25 | 1.390188 |
| C24 | H44 | 1.081562 |
| C24 | C25 | 1.386956 |
| C25 | H45 | 1.081729 |
| C26 | C27 | 1.387343 |
| C26 | C28 | 1.385334 |
| C27 | C29 | 1.386749 |
| C27 | H46 | 1.081560 |
| C28 | H47 | 1.082457 |
| C28 | C30 | 1.389119 |
| C29 | H48 | 1.081933 |
| C29 | C31 | 1.389075 |
| C30 | H49 | 1.081952 |
| C30 | C31 | 1.387874 |
| C31 | H50 | 1.081765 |
Solvation input
| CPCM Dielectric | -0.04072226Eh |
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 | -1928.17172899 | Eh |
| Nuclear Repulsion | 3353.24114221 | Eh |
| Electronic Energy | -5281.41287121 | Eh |
| One Electron Energy | -9313.88861959 | Eh |
| Two Electron Energy | 4032.47574839 | Eh |
| Potential Energy | -3849.78925193 | Eh |
| Kinetic Energy | 1921.61752294 | Eh |
| Virial Ratio | 2.00341078 | |
| Dispersion correction | -0.029735501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.47209 | -11.99100 | -1.51891 |
| y | 4.35711 | -4.46502 | -0.10791 |
| z | -13.43692 | 14.55646 | 1.11955 |
| μ [Debye] | 4.80401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17172899 | Eh |
| Final Single Point Energy | -1928.20146449 | |
| CPCM Dielectric | -0.04072226 | Eh |
| Nuclear Repulsion | 3353.24114221 | Eh |
| Dispersion correction | -0.029735501 | Eh |
Report data
This HTML file
