GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF272_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456541 |
| 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 | 1.725688 |
| F2 | C18 | 1.338078 |
| F3 | C18 | 1.330983 |
| F4 | C18 | 1.337232 |
| O5 | C15 | 1.347149 |
| O5 | C17 | 1.420798 |
| O6 | C15 | 1.205497 |
| O7 | C26 | 1.374476 |
| O7 | C23 | 1.368567 |
| N8 | C20 | 1.150070 |
| C9 | C10 | 1.485731 |
| C9 | C12 | 1.508061 |
| C9 | C11 | 1.523620 |
| C9 | C13 | 1.510229 |
| C10 | C14 | 1.477423 |
| C10 | H32 | 1.087026 |
| C10 | C11 | 1.521900 |
| C11 | H33 | 1.082751 |
| C11 | C15 | 1.468396 |
| C12 | H36 | 1.086786 |
| C12 | H34 | 1.091324 |
| C12 | H35 | 1.091650 |
| C13 | H37 | 1.091106 |
| C13 | H38 | 1.090315 |
| C13 | H39 | 1.091118 |
| C14 | H40 | 1.084086 |
| C14 | C16 | 1.325062 |
| C16 | C18 | 1.494239 |
| C17 | H41 | 1.095207 |
| C17 | C19 | 1.511794 |
| C17 | C20 | 1.463591 |
| C19 | C22 | 1.387124 |
| C19 | C21 | 1.388098 |
| C21 | C23 | 1.387200 |
| C21 | H42 | 1.083644 |
| C22 | C24 | 1.387285 |
| C22 | H43 | 1.082338 |
| C23 | C25 | 1.388037 |
| C24 | H44 | 1.081612 |
| C24 | C25 | 1.385748 |
| C25 | H45 | 1.082371 |
| C26 | C28 | 1.389590 |
| C26 | C27 | 1.387000 |
| C27 | H46 | 1.082532 |
| C27 | C29 | 1.388172 |
| C28 | H47 | 1.083079 |
| C28 | C30 | 1.387386 |
| C29 | C31 | 1.387890 |
| C29 | H48 | 1.082089 |
| C30 | C31 | 1.388955 |
| C30 | H49 | 1.082352 |
| C31 | H50 | 1.081674 |
Solvation input
| CPCM Dielectric | -0.03997853Eh |
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 | -1928.17052545 | Eh |
| Nuclear Repulsion | 3290.85247364 | Eh |
| Electronic Energy | -5219.02299910 | Eh |
| One Electron Energy | -9188.90571260 | Eh |
| Two Electron Energy | 3969.88271350 | Eh |
| Potential Energy | -3849.78817649 | Eh |
| Kinetic Energy | 1921.61765103 | Eh |
| Virial Ratio | 2.00341008 | |
| Dispersion correction | -0.029050342 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.87699 | 5.13504 | -1.74194 |
| y | -32.92725 | 33.29379 | 0.36654 |
| z | 36.69199 | -34.27950 | 2.41249 |
| μ [Debye] | 7.62067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17052545 | Eh |
| Final Single Point Energy | -1928.1995758 | |
| CPCM Dielectric | -0.03997853 | Eh |
| Nuclear Repulsion | 3290.85247364 | Eh |
| Dispersion correction | -0.029050342 | Eh |
Report data
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