GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF373_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456433 |
| 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 | 1.729147 |
| F2 | C18 | 1.337485 |
| F3 | C18 | 1.331641 |
| F4 | C18 | 1.338389 |
| O5 | C17 | 1.419807 |
| O5 | C15 | 1.343983 |
| O6 | C15 | 1.204166 |
| O7 | C26 | 1.369573 |
| O7 | C23 | 1.363715 |
| N8 | C20 | 1.149024 |
| C9 | C12 | 1.507984 |
| C9 | C13 | 1.509757 |
| C9 | C11 | 1.513265 |
| C9 | C10 | 1.502989 |
| C10 | C14 | 1.464510 |
| C10 | C11 | 1.526451 |
| C10 | H32 | 1.083304 |
| C11 | H33 | 1.083440 |
| C11 | C15 | 1.471967 |
| C12 | H34 | 1.091118 |
| C12 | H36 | 1.086461 |
| C12 | H35 | 1.091254 |
| C13 | H39 | 1.091550 |
| C13 | H37 | 1.091562 |
| C13 | H38 | 1.090404 |
| C14 | H40 | 1.081247 |
| C14 | C16 | 1.329628 |
| C16 | C18 | 1.496871 |
| C17 | C20 | 1.469476 |
| C17 | H41 | 1.094350 |
| C17 | C19 | 1.508053 |
| C19 | C22 | 1.386546 |
| C19 | C21 | 1.390643 |
| C21 | C23 | 1.384779 |
| C21 | H42 | 1.083816 |
| C22 | H43 | 1.082558 |
| C22 | C24 | 1.389063 |
| C23 | C25 | 1.391802 |
| C24 | H44 | 1.081912 |
| C24 | C25 | 1.384089 |
| C25 | H45 | 1.082724 |
| C26 | C27 | 1.389573 |
| C26 | C28 | 1.387259 |
| C27 | H46 | 1.083040 |
| C27 | C29 | 1.387410 |
| C28 | H47 | 1.082909 |
| C28 | C30 | 1.387506 |
| C29 | H48 | 1.082410 |
| C29 | C31 | 1.388547 |
| C30 | C31 | 1.388073 |
| C30 | H49 | 1.082363 |
| C31 | H50 | 1.081970 |
Solvation input
| CPCM Dielectric | -0.03415553Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18821601 | Eh |
| Nuclear Repulsion | 3017.64599286 | Eh |
| Electronic Energy | -4945.83420887 | Eh |
| One Electron Energy | -8642.74162817 | Eh |
| Two Electron Energy | 3696.90741930 | Eh |
| Potential Energy | -3849.78984869 | Eh |
| Kinetic Energy | 1921.60163268 | Eh |
| Virial Ratio | 2.00342765 | |
| Dispersion correction | -0.023397566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.36394 | -31.32417 | 2.03976 |
| y | -19.85398 | 20.25926 | 0.40528 |
| z | 41.74793 | -38.14160 | 3.60633 |
| μ [Debye] | 10.58149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18821601 | Eh |
| Final Single Point Energy | -1928.21161357 | |
| CPCM Dielectric | -0.03415553 | Eh |
| Nuclear Repulsion | 3017.64599286 | Eh |
| Dispersion correction | -0.023397566 | Eh |
Report data
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