GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456552 |
| 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 | 1.727720 |
| F2 | C18 | 1.336538 |
| F3 | C18 | 1.332091 |
| F4 | C18 | 1.339113 |
| O5 | C17 | 1.421806 |
| O5 | C15 | 1.348238 |
| O6 | C15 | 1.203898 |
| O7 | C23 | 1.369142 |
| O7 | C26 | 1.373811 |
| N8 | C20 | 1.150166 |
| C9 | C13 | 1.511296 |
| C9 | C12 | 1.509597 |
| C9 | C10 | 1.505690 |
| C9 | C11 | 1.499904 |
| C10 | C14 | 1.462699 |
| C10 | H32 | 1.082978 |
| C10 | C11 | 1.537150 |
| C11 | H33 | 1.083708 |
| C11 | C15 | 1.472110 |
| C12 | H35 | 1.090679 |
| C12 | H34 | 1.090821 |
| C12 | H36 | 1.085418 |
| C13 | H37 | 1.090912 |
| C13 | H38 | 1.090461 |
| C13 | H39 | 1.091123 |
| C14 | H40 | 1.082480 |
| C14 | C16 | 1.328755 |
| C16 | C18 | 1.495059 |
| C17 | C19 | 1.513138 |
| C17 | C20 | 1.465796 |
| C17 | H41 | 1.092809 |
| C19 | C22 | 1.392069 |
| C19 | C21 | 1.385356 |
| C21 | H42 | 1.083234 |
| C21 | C23 | 1.389773 |
| C22 | H43 | 1.082416 |
| C22 | C24 | 1.384392 |
| C23 | C25 | 1.385396 |
| C24 | H44 | 1.081439 |
| C24 | C25 | 1.387641 |
| C25 | H45 | 1.082255 |
| C26 | C27 | 1.387605 |
| C26 | C28 | 1.390025 |
| C27 | C29 | 1.387625 |
| C27 | H46 | 1.082750 |
| C28 | H47 | 1.083167 |
| C28 | C30 | 1.387696 |
| C29 | H48 | 1.082189 |
| C29 | C31 | 1.388282 |
| C30 | H49 | 1.082205 |
| C30 | C31 | 1.388841 |
| C31 | H50 | 1.081714 |
Solvation input
| CPCM Dielectric | -0.03863814Eh |
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 | -1928.17003083 | Eh |
| Nuclear Repulsion | 3389.10243154 | Eh |
| Electronic Energy | -5317.27246237 | Eh |
| One Electron Energy | -9386.01267579 | Eh |
| Two Electron Energy | 4068.74021341 | Eh |
| Potential Energy | -3849.77422629 | Eh |
| Kinetic Energy | 1921.60419546 | Eh |
| Virial Ratio | 2.00341685 | |
| Dispersion correction | -0.030382170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.87589 | -8.91461 | -0.03872 |
| y | 10.07038 | -7.77252 | 2.29786 |
| z | -26.99805 | 28.10766 | 1.10961 |
| μ [Debye] | 6.48677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17003083 | Eh |
| Final Single Point Energy | -1928.200413 | |
| CPCM Dielectric | -0.03863814 | Eh |
| Nuclear Repulsion | 3389.10243154 | Eh |
| Dispersion correction | -0.030382170 | Eh |
Report data
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