GENERAL INFO
| Title: | Cyfluthrin_beta_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455481 |
| 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 | 1.721245 |
| Cl2 | C15 | 1.723332 |
| F3 | C23 | 1.334765 |
| O4 | C14 | 1.343726 |
| O4 | C16 | 1.425251 |
| O5 | C14 | 1.203857 |
| O6 | C21 | 1.360437 |
| O6 | C24 | 1.370173 |
| N7 | C18 | 1.148225 |
| C8 | C9 | 1.501235 |
| C8 | C10 | 1.518320 |
| C8 | C12 | 1.509523 |
| C8 | C11 | 1.509398 |
| C9 | C13 | 1.467917 |
| C9 | C10 | 1.517134 |
| C9 | H30 | 1.084076 |
| C10 | C14 | 1.472695 |
| C10 | H31 | 1.084145 |
| C11 | H32 | 1.091282 |
| C11 | H34 | 1.091714 |
| C11 | H33 | 1.087337 |
| C12 | H37 | 1.089241 |
| C12 | H35 | 1.091639 |
| C12 | H36 | 1.091290 |
| C13 | C15 | 1.327200 |
| C13 | H38 | 1.083549 |
| C16 | C18 | 1.464458 |
| C16 | C17 | 1.507589 |
| C16 | H39 | 1.094399 |
| C17 | C19 | 1.391902 |
| C17 | C20 | 1.386461 |
| C19 | C21 | 1.381962 |
| C19 | H40 | 1.084250 |
| C20 | C22 | 1.387097 |
| C20 | H41 | 1.081886 |
| C21 | C23 | 1.392017 |
| C22 | H42 | 1.082133 |
| C22 | C23 | 1.376709 |
| C24 | C26 | 1.389345 |
| C24 | C25 | 1.388083 |
| C25 | H43 | 1.082879 |
| C25 | C27 | 1.389708 |
| C26 | C28 | 1.385847 |
| C26 | H44 | 1.083052 |
| C27 | H45 | 1.082541 |
| C27 | C29 | 1.386719 |
| C28 | H46 | 1.082506 |
| C28 | C29 | 1.389443 |
| C29 | H47 | 1.082157 |
Solvation input
| CPCM Dielectric | -0.03180067Eh |
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 | -2149.93973027 | Eh |
| Nuclear Repulsion | 2851.64338170 | Eh |
| Electronic Energy | -5001.58311197 | Eh |
| One Electron Energy | -8616.44100961 | Eh |
| Two Electron Energy | 3614.85789764 | Eh |
| Potential Energy | -4293.39316601 | Eh |
| Kinetic Energy | 2143.45343575 | Eh |
| Virial Ratio | 2.00302610 | |
| Dispersion correction | -0.023547618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.79948 | -5.18625 | -0.38678 |
| y | -31.60669 | 31.14201 | -0.46468 |
| z | -9.12786 | 8.04682 | -1.08103 |
| μ [Debye] | 3.14829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93973027 | Eh |
| Final Single Point Energy | -2149.96327789 | |
| CPCM Dielectric | -0.03180067 | Eh |
| Nuclear Repulsion | 2851.6433817 | Eh |
| Dispersion correction | -0.023547618 | Eh |
Report data
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