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Geometric parameters bond lengths (A), bond angles (°), charge density, total energy (a.u.) and total dipole moment (D) of 5-hydroxyflavone as resulted from DFT calculations.
| Bond Length (A) | |||
| C4-O7 | 1.351 | ||
| C9=O27 | 1.221 | ||
| Bond Angle (°) | |||
| C4-C5-C9 | 122.998 | ||
| O7-C4-C5 | 120.781 | ||
| O27-C9-C5 | 121.151 | ||
| Charge | |||
| C4 | 0.836 | O7 | −0.434 |
| C9 | 0.448 | O27 | −0.469 |
| Total energy (a.u.) | −802.4868 | ||
| Total dipole moment (D) | 4.3673 | ||
