GENERAL INFO
| Title: | Cyfluthrin_beta_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455598 |
| 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 | 1.721172 |
| Cl2 | C15 | 1.723038 |
| F3 | C23 | 1.336050 |
| O4 | C16 | 1.421913 |
| O4 | C14 | 1.344557 |
| O5 | C14 | 1.203342 |
| O6 | C21 | 1.355502 |
| O6 | C24 | 1.372163 |
| N7 | C18 | 1.148245 |
| C8 | C9 | 1.501689 |
| C8 | C11 | 1.509218 |
| C8 | C12 | 1.509856 |
| C8 | C10 | 1.517662 |
| C9 | H30 | 1.084289 |
| C9 | C13 | 1.468477 |
| C9 | C10 | 1.516585 |
| C10 | H31 | 1.084185 |
| C10 | C14 | 1.472580 |
| C11 | H33 | 1.087650 |
| C11 | H32 | 1.091565 |
| C11 | H34 | 1.091809 |
| C12 | H35 | 1.091366 |
| C12 | H37 | 1.091660 |
| C12 | H36 | 1.089297 |
| C13 | C15 | 1.326923 |
| C13 | H38 | 1.083634 |
| C16 | C18 | 1.465079 |
| C16 | H39 | 1.094817 |
| C16 | C17 | 1.508976 |
| C17 | C20 | 1.385239 |
| C17 | C19 | 1.391757 |
| C19 | H40 | 1.084009 |
| C19 | C21 | 1.384722 |
| C20 | H41 | 1.081971 |
| C20 | C22 | 1.387806 |
| C21 | C23 | 1.392257 |
| C22 | C23 | 1.376150 |
| C22 | H42 | 1.082157 |
| C24 | C25 | 1.386778 |
| C24 | C26 | 1.388875 |
| C25 | H43 | 1.082835 |
| C25 | C27 | 1.387560 |
| C26 | H44 | 1.083002 |
| C26 | C28 | 1.387604 |
| C27 | H45 | 1.082375 |
| C27 | C29 | 1.387905 |
| C28 | H46 | 1.082383 |
| C28 | C29 | 1.388526 |
| C29 | H47 | 1.081977 |
Solvation input
| CPCM Dielectric | -0.03209627Eh |
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 | -2149.93948732 | Eh |
| Nuclear Repulsion | 2885.92332927 | Eh |
| Electronic Energy | -5035.86281659 | Eh |
| One Electron Energy | -8684.93341350 | Eh |
| Two Electron Energy | 3649.07059691 | Eh |
| Potential Energy | -4293.39348288 | Eh |
| Kinetic Energy | 2143.45399556 | Eh |
| Virial Ratio | 2.00302572 | |
| Dispersion correction | -0.023709223 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.78857 | -4.47669 | -0.68812 |
| y | -27.21635 | 26.74891 | -0.46744 |
| z | -7.54812 | 6.82682 | -0.72129 |
| μ [Debye] | 2.79862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93948732 | Eh |
| Final Single Point Energy | -2149.96319654 | |
| CPCM Dielectric | -0.03209627 | Eh |
| Nuclear Repulsion | 2885.92332927 | Eh |
| Dispersion correction | -0.023709223 | Eh |
Report data
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