Table 3 FMO and NBO results of most stable drugs@capsule complexes.

From: DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug

Complexes

HOMO eV

LUMO eV

EH−L

NBO (e−)

Dipole moment (D)

FLT@Cap

− 7.12

− 1.39

− 5.73

0.007

5.796

GB@Cap

− 7.06

− 0.51

− 6.54

− 0.017

5.651

Cap

− 6.88

− 0.22

− 6.66

–

0.004

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