Table 9.

Selected second-order perturbation energies of the molecule 3.

Donor	Occupancy	Acceptor	Occupancy	E(2) kcal/mol	E(j)-E(i) a.u.	F(i, j) a.u.
LP (3) O8	1.45	π∗ (N7–O9)	0.64	162.72	0.14	0.14
π∗ (C2–C6)	0.49	π∗ (C4–C5)	0.34	134.4	0.03	0.08
LP (3) O11	1.51	π∗ (N1–O12)	0.63	133.7	0.15	0.13
π∗ (C2–C6)	0.49	π∗ (C1–C3)	0.24	85.12	0.03	0.08
LP (1) N13	1.62	π∗ (C2–C6)	0.49	55.7	0.26	0.11
LP (2) O25	1.79	π∗ (C21–O24)	0.22	48.79	0.34	0.12
π (C2–C6)	1.59	π∗ (N10–O12)	0.63	33.63	0.15	0.07
LP (2) O24	1.85	σ∗ (C21–O25)	0.1	31.2	0.65	0.13
π (C2–C6)	1.59	π∗ (C4–C5)	0.34	26.52	0.3	0.08
LP (1) N13	1.62	π∗ (N14–C15)	0.17	24.93	0.29	0.08
π (C4–C5)	1.68	π∗ (N7–O9)	0.64	24.55	0.16	0.06
π (C1–C3)	1.72	π∗ (C2–C6)	0.49	23.54	0.26	0.07
π (C4–C5)	1.68	π∗ (C1–C3)	0.24	21.65	0.3	0.07
π∗ (N10–O12)	0.05	π∗ (C2–C6)	0.49	20.37	0.12	0.06
LP (2) O24	1.85	σ∗ (C20–C21)	0.07	19.89	0.63	0.1
LP (2) O12	1.89	σ∗ (N10–O11)	0.06	19.63	0.69	0.11
LP (2) O9	1.9	σ∗ (N7–O8)	0.06	18.82	0.72	0.11
LP (2) O11	1.9	σ∗ (N10–O12)	0.05	18.6	0.76	0.11
LP (2) O8	1.9	σ∗ (N7–O9)	0.06	18.58	0.73	0.11
π∗ (N7–O9)	0.64	π∗ (C4–C5)	0.34	17.41	0.14	0.06
π (C1–C3)	1.72	π∗ (C4–C5)	0.34	15.35	0.29	0.06
LP (2) O12	1.89	σ∗ (C6–N10)	0.1	13.93	0.58	0.08
π (C4–C5)	1.68	π∗ (C2–C6)	0.49	13.91	0.27	0.06
LP (2) O9	1.9	σ∗ (C4–N7)	0.11	13.51	0.57	0.08
LP (2) O8	1.9	σ∗ (C4–N7)	0.11	13.12	0.57	0.08
π (N7–O9)	1.99	LP (3) O8	1.45	12.18	0.18	0.08
π (C2–C6)	1.59	π∗ (C1–C3)	0.24	11.19	0.31	0.06

E⁽²⁾ is the energy of stabilization.

E(j)-E(i) is the energy difference between donor and acceptor i and j NBO orbitals.

F(i, j) is the Fock matrix element between i and j NBO orbitals.