GENERAL INFO
| Title: | Cyfluthrin_beta_CONF318_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455554 |
| 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 | 1.718567 |
| Cl2 | C15 | 1.719654 |
| F3 | C23 | 1.335670 |
| O4 | C16 | 1.425006 |
| O4 | C14 | 1.344173 |
| O5 | C14 | 1.204489 |
| O6 | C24 | 1.370873 |
| O6 | C21 | 1.359137 |
| N7 | C18 | 1.148213 |
| C8 | C12 | 1.509213 |
| C8 | C11 | 1.508582 |
| C8 | C10 | 1.524936 |
| C8 | C9 | 1.488584 |
| C9 | C13 | 1.479571 |
| C9 | H30 | 1.087532 |
| C9 | C10 | 1.512251 |
| C10 | H31 | 1.084003 |
| C10 | C14 | 1.470015 |
| C11 | H32 | 1.091736 |
| C11 | H33 | 1.087565 |
| C11 | H34 | 1.091671 |
| C12 | H37 | 1.091281 |
| C12 | H36 | 1.091934 |
| C12 | H35 | 1.090757 |
| C13 | H38 | 1.084096 |
| C13 | C15 | 1.325099 |
| C16 | C18 | 1.464623 |
| C16 | H39 | 1.094398 |
| C16 | C17 | 1.507582 |
| C17 | C19 | 1.388284 |
| C17 | C20 | 1.390035 |
| C19 | H40 | 1.083119 |
| C19 | C21 | 1.385070 |
| C20 | H41 | 1.082962 |
| C20 | C22 | 1.384868 |
| C21 | C23 | 1.389371 |
| C22 | H42 | 1.082184 |
| C22 | C23 | 1.378943 |
| C24 | C25 | 1.387950 |
| C24 | C26 | 1.388102 |
| C25 | H43 | 1.083150 |
| C25 | C27 | 1.388749 |
| C26 | H44 | 1.082718 |
| C26 | C28 | 1.385894 |
| C27 | H45 | 1.082391 |
| C27 | C29 | 1.387129 |
| C28 | H46 | 1.082390 |
| C28 | C29 | 1.388692 |
| C29 | H47 | 1.081814 |
Solvation input
| CPCM Dielectric | -0.03088585Eh |
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 | -2149.93731320 | Eh |
| Nuclear Repulsion | 2917.59952264 | Eh |
| Electronic Energy | -5067.53683585 | Eh |
| One Electron Energy | -8748.47686781 | Eh |
| Two Electron Energy | 3680.94003197 | Eh |
| Potential Energy | -4293.41521548 | Eh |
| Kinetic Energy | 2143.47790227 | Eh |
| Virial Ratio | 2.00301352 | |
| Dispersion correction | -0.024617984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.69327 | 5.65801 | -2.03526 |
| y | -33.44508 | 31.90687 | -1.53821 |
| z | 2.27865 | -1.48596 | 0.79269 |
| μ [Debye] | 6.79032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9373132 | Eh |
| Final Single Point Energy | -2149.96193119 | |
| CPCM Dielectric | -0.03088585 | Eh |
| Nuclear Repulsion | 2917.59952264 | Eh |
| Dispersion correction | -0.024617984 | Eh |
Report data
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