GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF200_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456530 |
| 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 | 1.726481 |
| F2 | C18 | 1.338573 |
| F3 | C18 | 1.337479 |
| F4 | C18 | 1.331851 |
| O5 | C17 | 1.422342 |
| O5 | C15 | 1.335443 |
| O6 | C15 | 1.207337 |
| O7 | C26 | 1.375380 |
| O7 | C23 | 1.365570 |
| N8 | C20 | 1.150149 |
| C9 | C10 | 1.497496 |
| C9 | C13 | 1.508331 |
| C9 | C11 | 1.515117 |
| C9 | C12 | 1.508176 |
| C10 | H32 | 1.085841 |
| C10 | C11 | 1.517736 |
| C10 | C14 | 1.473996 |
| C11 | H33 | 1.084238 |
| C11 | C15 | 1.474741 |
| C12 | H34 | 1.090902 |
| C12 | H35 | 1.089291 |
| C12 | H36 | 1.091038 |
| C13 | H38 | 1.091235 |
| C13 | H39 | 1.090237 |
| C13 | H37 | 1.091061 |
| C14 | H40 | 1.083403 |
| C14 | C16 | 1.325922 |
| C16 | C18 | 1.493309 |
| C17 | H41 | 1.093853 |
| C17 | C20 | 1.467132 |
| C17 | C19 | 1.505287 |
| C19 | C22 | 1.390314 |
| C19 | C21 | 1.385812 |
| C21 | H42 | 1.083357 |
| C21 | C23 | 1.388925 |
| C22 | H43 | 1.083295 |
| C22 | C24 | 1.385260 |
| C23 | C25 | 1.388251 |
| C24 | C25 | 1.388064 |
| C24 | H44 | 1.081534 |
| C25 | H45 | 1.082185 |
| C26 | C28 | 1.385798 |
| C26 | C27 | 1.388831 |
| C27 | H46 | 1.082687 |
| C27 | C29 | 1.387150 |
| C28 | C30 | 1.388332 |
| C28 | H47 | 1.082529 |
| C29 | H48 | 1.081939 |
| C29 | C31 | 1.388929 |
| C30 | H49 | 1.081819 |
| C30 | C31 | 1.387688 |
| C31 | H50 | 1.081691 |
Solvation input
| CPCM Dielectric | -0.04132227Eh |
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 | -1928.17071965 | Eh |
| Nuclear Repulsion | 3303.26779734 | Eh |
| Electronic Energy | -5231.43851699 | Eh |
| One Electron Energy | -9213.85746422 | Eh |
| Two Electron Energy | 3982.41894724 | Eh |
| Potential Energy | -3849.79220466 | Eh |
| Kinetic Energy | 1921.62148501 | Eh |
| Virial Ratio | 2.00340818 | |
| Dispersion correction | -0.029129074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.44249 | -19.86494 | -1.42245 |
| y | 3.66447 | -3.72501 | -0.06054 |
| z | -2.24374 | 1.46561 | -0.77813 |
| μ [Debye] | 4.12408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17071965 | Eh |
| Final Single Point Energy | -1928.19984872 | |
| CPCM Dielectric | -0.04132227 | Eh |
| Nuclear Repulsion | 3303.26779734 | Eh |
| Dispersion correction | -0.029129074 | Eh |
Report data
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