GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456568 |
| 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 | 1.728827 |
| F2 | C18 | 1.337343 |
| F3 | C18 | 1.332781 |
| F4 | C18 | 1.338693 |
| O5 | C15 | 1.344016 |
| O5 | C17 | 1.426221 |
| O6 | C15 | 1.204901 |
| O7 | C26 | 1.374775 |
| O7 | C23 | 1.368736 |
| N8 | C20 | 1.149815 |
| C9 | C12 | 1.508835 |
| C9 | C10 | 1.506524 |
| C9 | C11 | 1.513480 |
| C9 | C13 | 1.508573 |
| C10 | C14 | 1.463753 |
| C10 | H32 | 1.083490 |
| C10 | C11 | 1.518415 |
| C11 | C15 | 1.473185 |
| C11 | H33 | 1.083910 |
| C12 | H34 | 1.091121 |
| C12 | H36 | 1.088020 |
| C12 | H35 | 1.091525 |
| C13 | H38 | 1.090229 |
| C13 | H39 | 1.091231 |
| C13 | H37 | 1.091393 |
| C14 | C16 | 1.328664 |
| C14 | H40 | 1.080722 |
| C16 | C18 | 1.494550 |
| C17 | C20 | 1.462630 |
| C17 | H41 | 1.094585 |
| C17 | C19 | 1.509461 |
| C19 | C22 | 1.391070 |
| C19 | C21 | 1.385547 |
| C21 | H42 | 1.083022 |
| C21 | C23 | 1.389013 |
| C22 | H43 | 1.083065 |
| C22 | C24 | 1.385315 |
| C23 | C25 | 1.386089 |
| C24 | H44 | 1.081599 |
| C24 | C25 | 1.388104 |
| C25 | H45 | 1.082492 |
| C26 | C27 | 1.387463 |
| C26 | C28 | 1.390413 |
| C27 | H46 | 1.082806 |
| C27 | C29 | 1.387771 |
| C28 | C30 | 1.387757 |
| C28 | H47 | 1.082980 |
| C29 | H48 | 1.082158 |
| C29 | C31 | 1.388469 |
| C30 | C31 | 1.388867 |
| C30 | H49 | 1.082758 |
| C31 | H50 | 1.081746 |
Solvation input
| CPCM Dielectric | -0.03693825Eh |
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 | -1928.17259625 | Eh |
| Nuclear Repulsion | 3220.36843122 | Eh |
| Electronic Energy | -5148.54102747 | Eh |
| One Electron Energy | -9047.43216898 | Eh |
| Two Electron Energy | 3898.89114151 | Eh |
| Potential Energy | -3849.76386027 | Eh |
| Kinetic Energy | 1921.59126403 | Eh |
| Virial Ratio | 2.00342494 | |
| Dispersion correction | -0.027124339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.00825 | -33.58357 | 0.42468 |
| y | -13.07465 | 13.18161 | 0.10697 |
| z | -12.54389 | 10.68866 | -1.85523 |
| μ [Debye] | 4.84523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17259625 | Eh |
| Final Single Point Energy | -1928.19972058 | |
| CPCM Dielectric | -0.03693825 | Eh |
| Nuclear Repulsion | 3220.36843122 | Eh |
| Dispersion correction | -0.027124339 | Eh |
Report data
This HTML file
