GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456573 |
| 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 | 1.728372 |
| F2 | C18 | 1.336724 |
| F3 | C18 | 1.331610 |
| F4 | C18 | 1.338245 |
| O5 | C17 | 1.420548 |
| O5 | C15 | 1.345646 |
| O6 | C15 | 1.205061 |
| O7 | C26 | 1.375518 |
| O7 | C23 | 1.369396 |
| N8 | C20 | 1.150054 |
| C9 | C12 | 1.508402 |
| C9 | C10 | 1.504156 |
| C9 | C11 | 1.512907 |
| C9 | C13 | 1.508892 |
| C10 | C14 | 1.462536 |
| C10 | H32 | 1.083294 |
| C10 | C11 | 1.523482 |
| C11 | H33 | 1.083327 |
| C11 | C15 | 1.471338 |
| C12 | H36 | 1.086155 |
| C12 | H34 | 1.090709 |
| C12 | H35 | 1.090087 |
| C13 | H39 | 1.091209 |
| C13 | H37 | 1.091143 |
| C13 | H38 | 1.090092 |
| C14 | H40 | 1.080946 |
| C14 | C16 | 1.328820 |
| C16 | C18 | 1.494542 |
| C17 | H41 | 1.094676 |
| C17 | C19 | 1.511366 |
| C17 | C20 | 1.463881 |
| C19 | C22 | 1.387080 |
| C19 | C21 | 1.389243 |
| C21 | H42 | 1.083729 |
| C21 | C23 | 1.387579 |
| C22 | H43 | 1.082339 |
| C22 | C24 | 1.387374 |
| C23 | C25 | 1.388580 |
| C24 | C25 | 1.385606 |
| C24 | H44 | 1.081515 |
| C25 | H45 | 1.082335 |
| C26 | C27 | 1.386157 |
| C26 | C28 | 1.388723 |
| C27 | C29 | 1.388598 |
| C27 | H46 | 1.082275 |
| C28 | H47 | 1.082867 |
| C28 | C30 | 1.387141 |
| C29 | C31 | 1.387657 |
| C29 | H48 | 1.081797 |
| C30 | C31 | 1.388658 |
| C30 | H49 | 1.082090 |
| C31 | H50 | 1.081676 |
Solvation input
| CPCM Dielectric | -0.03799198Eh |
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 | -1928.17294477 | Eh |
| Nuclear Repulsion | 3189.90774108 | Eh |
| Electronic Energy | -5118.08068585 | Eh |
| One Electron Energy | -8986.11979835 | Eh |
| Two Electron Energy | 3868.03911250 | Eh |
| Potential Energy | -3849.78562793 | Eh |
| Kinetic Energy | 1921.61268316 | Eh |
| Virial Ratio | 2.00341394 | |
| Dispersion correction | -0.027592098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.49806 | -10.40144 | -0.90337 |
| y | -41.95756 | 41.24680 | -0.71076 |
| z | 25.86462 | -24.19448 | 1.67014 |
| μ [Debye] | 5.15342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17294477 | Eh |
| Final Single Point Energy | -1928.20053686 | |
| CPCM Dielectric | -0.03799198 | Eh |
| Nuclear Repulsion | 3189.90774108 | Eh |
| Dispersion correction | -0.027592098 | Eh |
Report data
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