Table 3.

Second-order perturbation theory analysis of Fock matrix as a basis for the NBO analysis between donor and acceptor orbitals of the studied compound.

Type	Donor(i)	Type	Acceptor(j)	E(2) Kcal/mol	E(i)−E(j) (a.u)	F(i,j) (a.u)
π	C12-C13	π*	C14-O15	28.26	0.3	0.086
π	C5-C6	π*	C1-C4	21.48	0.27	0.069
π	C5-C6	π*	C2-C3	19.66	0.29	0.068
π	C38-O51	π*	C32-C34	4.54	0.38	0.04
π	C12-C13	σ*	C6-C31	3.52	0.69	0.046
π	C12-C13	σ*	C31-H33	2.01	0.67	0.034
π	C32-C34	σ*	C31-H33	1.21	0.66	0.026
π	C38-O51	π*	C38-O51	1.08	0.38	0.02
π	C32-C34	σ*	N35-H36	0.53	0.67	0.018
σ	C4-C5	σ*	C1-Cl11	5.48	0.84	0.061
σ	C3-H9	σ*	C5-C6	4.82	1.08	0.064
σ	C31-C32	σ*	C34-N40	4.77	1.04	0.063
σ	C32-C38	σ*	C32-C34	4.29	1.27	0.066
σ	C1-C2	σ*	C1-C4	4.12	1.29	0.065
σ	N18-H20	σ*	C12-C13	4.02	1.26	0.064
σ	C13-C14	σ*	N16-C26	3.16	1.01	0.051
σ	C12-C13	σ*	C12-N18	3.11	1.16	0.054
σ	N40-C41	σ*	N39-C43	2.61	1.14	0.049
σ	N17-C21	σ*	C12-N17	2.19	1.24	0.047
σ	C38-N39	σ*	N39-C43	1.16	1.11	0.032
σ	C5-H7	σ*	C4-C5	0.64	1.09	0.024
σ	C38-N39	σ*	C43-H44	0.51	1.21	0.022
LP(1)	N16	π*	C21-O30	65.67	0.26	0.117
LP(1)	N40	π*	C32-C34	45.98	0.3	0.106
LP(2)	O15	σ*	C14-N16	28.83	0.62	0.121
LP(3)	Cl11	π*	C1-C4	12.11	0.33	0.062
LP(1)	N40	σ*	C47-H49	5.59	0.64	0.059
LP(1)	O51	σ*	C32-C38	2.88	1.16	0.052
LP(1)	O30	σ*	N17-C21	1.98	1.07	0.042
LP(2)	O51	σ*	C43-H44	0.91	0.67	0.023
LP(2)	O51	π*	C2-C3	0.62	0.27	0.012

LP—Lone pair, E⁽²⁾—Stabilization energy, E(i)−E(j)—Energy difference between the donor and acceptor NBO orbitals, F(i,j)—Fock matrix element between i and j NBO orbitals.