S.No

Quantum chemical parameters

1A

1B

Total energy (au)

−787.8869

−1130.8166

E_HOMO (eV)

−0.20833

−0.2674

E_LUMO (eV)

−0.01819

−0.03256

rE (eV)

0.19014

0.23484

Dipole moment (µ)

3.6557

1.4350

Molecular formula

C₁₇ H₁₇NO

C₁₇H₁₆OS

Degrees of freedom

102

99

Ionization potential (I) (eV)

0.20833

0.2674

Electron affinity (A) (eV)

0.01819

0.03256

Electronegativity (χ)

0.11326

0.14998

Chemical hardness (η)

0.09507

0.11742

Chemical softness (S)

10.5186

8.5164

Fraction of electrons transferred (rN)

36.2193

29.1688

SCF

−787.886967589

−1130.81668440

rE_{Back-donation}

−0.02376

−0.029355

Electrophilicity index (ω)

0.06748

0.09577

Chemical potential (µ)

−0.11326

−0.14998