GENERAL INFO
| Title: | Cyfluthrin_beta_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455536 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720960 |
| Cl2 | C15 | 1.722341 |
| F3 | C23 | 1.334364 |
| O4 | C16 | 1.422391 |
| O4 | C14 | 1.340738 |
| O5 | C14 | 1.204506 |
| O6 | C24 | 1.371721 |
| O6 | C21 | 1.361198 |
| N7 | C18 | 1.148274 |
| C8 | C9 | 1.499332 |
| C8 | C11 | 1.510805 |
| C8 | C10 | 1.513461 |
| C8 | C12 | 1.510896 |
| C9 | H30 | 1.083303 |
| C9 | C10 | 1.525790 |
| C9 | C13 | 1.466631 |
| C10 | H31 | 1.084034 |
| C10 | C14 | 1.471972 |
| C11 | H34 | 1.086907 |
| C11 | H32 | 1.091209 |
| C11 | H33 | 1.091282 |
| C12 | H35 | 1.091333 |
| C12 | H36 | 1.091212 |
| C12 | H37 | 1.089492 |
| C13 | C15 | 1.328081 |
| C13 | H38 | 1.083669 |
| C16 | C17 | 1.508810 |
| C16 | C18 | 1.463887 |
| C16 | H39 | 1.094462 |
| C17 | C19 | 1.391679 |
| C17 | C20 | 1.385243 |
| C19 | H40 | 1.083961 |
| C19 | C21 | 1.380266 |
| C20 | H41 | 1.082211 |
| C20 | C22 | 1.387794 |
| C21 | C23 | 1.390963 |
| C22 | C23 | 1.376738 |
| C22 | H42 | 1.082118 |
| C24 | C26 | 1.388048 |
| C24 | C25 | 1.387946 |
| C25 | H43 | 1.082456 |
| C25 | C27 | 1.388339 |
| C26 | H44 | 1.082643 |
| C26 | C28 | 1.385906 |
| C27 | C29 | 1.386597 |
| C27 | H45 | 1.082003 |
| C28 | H46 | 1.082304 |
| C28 | C29 | 1.388506 |
| C29 | H47 | 1.081765 |
Solvation input
| CPCM Dielectric | -0.03385223Eh |
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 | -2149.93577768 | Eh |
| Nuclear Repulsion | 3150.23142791 | Eh |
| Electronic Energy | -5300.16720559 | Eh |
| One Electron Energy | -9213.77747068 | Eh |
| Two Electron Energy | 3913.61026509 | Eh |
| Potential Energy | -4293.41926751 | Eh |
| Kinetic Energy | 2143.48348984 | Eh |
| Virial Ratio | 2.00301019 | |
| Dispersion correction | -0.029955410 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.03355 | 3.07926 | -0.95430 |
| y | 20.31117 | -19.25793 | 1.05325 |
| z | -7.72667 | 6.13035 | -1.59631 |
| μ [Debye] | 5.43268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93577768 | Eh |
| Final Single Point Energy | -2149.96573309 | |
| CPCM Dielectric | -0.03385223 | Eh |
| Nuclear Repulsion | 3150.23142791 | Eh |
| Dispersion correction | -0.029955410 | Eh |
Report data
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