Research Article
In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies
Table 6
The thermochemical and quantum chemical values of the compounds at the B3LYP/6-311++G
level.
| | | C-1 | C-2 |
| | Physicochemical values | | ΔE (au) | −2087.061203 | −2087.060467 | | ΔH (au) | −2087.043669 | −2087.042719 | | ΔG (au) | −2087.108101 | −2087.107219 | | ΔEthermal (kcal/mol) | 130.145 | 129.694 | | Cv (cal/molK) | 63.475 | 63.975 | | S (cal/molK) | 135.608 | 135.751 | | DM (debye) | 1.099939 | 1.035139 | | α (au) | 261.327036 | 239.225564 |
| | Quantum chemical values | | H (-I) (eV) | −6.320 | −6.385 | | L (-A) (eV) | −2.988 | −2.563 | | ΔE (L-H) (eV) | 3.332 | 3.822 | | µ (eV) | −4.654 | −4.474 | | η (eV) | 1.666 | 1.911 | | ω (eV) | 0.239 | 0.192 | | ω+ (au) | 0.161 | 0.119 | | ω− (au) | 0.332 | 0.283 | | ΔNmax (eV) | 2.793 | 2.341 | | Δεback-donat. (eV) | −0.417 | −0.478 |
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