. 2021 Jun 11;7(6):e07213. doi: 10.1016/j.heliyon.2021.e07213

Table 3.

Second-order perturbation theory analysis of fock matrix in NBO basis.

Donor	Type	ED/e	Acceptor	Type	ED/e	E(2) ^(a) kcal/mol	E(j)-E(i) ^(b) a.u.	F(i,j) ^(c) a.u.
C 1 - C 2	π	1.741	C 3 - C 4	π∗	0.2669	18.21	0.29	0.065
C 1 - C 2	π		C 5 - C 10	π∗	0.4899	14.6	0.3	0.063
C 1 - C 10	σ	1.9664	C 1 - C 2	σ∗	0.0252	3.25	1.19	0.056
C 1 - C 10	σ		C 2 -Br 13	σ∗	0.0299	4.83	0.79	0.055
C 1 - C 10	σ		C 5 - C 10	σ∗	0.0353	3.66	1.24	0.06
C 1 - H 14	σ	1.9804	C 2 - C 3	σ∗	0.2632	3.92	1.04	0.057
C 1 - H 14	σ		C 5 - C 10	σ∗	0.0353	4.27	1.08	0.061
C 3 - C 4	σ	1.9726	C 2 -Br 13	σ∗	0.0299	4.92	0.8	0.056
C 3 - C 4	σ		C 5 - C 6	σ∗	0.0192	3.1	1.24	0.055
C 3 - C 4	π	1.727	C 1 - C 2	π∗	0.3407	18.2	0.26	0.062
C 3 - C 4	π		C 5 - C 10	π∗	0.4899	16.74	0.29	0.066
C 3 - H 15	σ	1.9806	C 1 - C 2	σ∗	0.0252	4.06	1.03	0.058
C 3 - H 15	σ		C 4 - C 5	σ∗	0.0204	3.25	1.06	0.052
C 4 - C 5	σ	1.9746	C 5 - C 6	σ∗	0.0192	3.07	1.23	0.055
C 4 - C 5	σ		C 5 - C 10	σ∗	0.0353	3.6	1.25	0.06
C 4 - H 16	σ	1.9809	C 2 - C 3	σ∗	0.0263	3.31	1.04	0.053
C 4 - H 16	σ		C 5 - C 10	σ∗	0.0353	4.34	1.08	0.061
C 5 - C 6	σ	1.9724	C 5 - C 10	σ∗	0.0353	3.54	1.24	0.059
C 5 - C 6	σ		C 7 - O 11	σ∗	0.0268	3.53	1.06	0.055
C 5 - C 10	σ	1.9625	C 1 - C 10	σ∗	0.0232	3.31	1.2	0.056
C 5 - C 10	σ		C 1 - H 14	σ∗	0.0129	2.05	1.09	0.042
C 5 - C 10	σ		C 4 - C 5	σ∗	0.0240	3.41	1.22	0.058
C 5 - C 10	σ		C 5 - C 6	σ∗	0.0192	3.28	1.23	0.057
C 5 - C 10	σ		C 6 - H 17	σ∗	0.0117	2.02	1.1	0.042
C 5 - C 10	σ		C 9 - C 10	σ∗	0.0205	3.49	1.23	0.059
C 5 - C 10	π	1.5198	C 1 - C 2	π∗	0.3407	20	0.25	0.065
C 5 - C 10	π		C 3 - C 4	π∗	0.2669	16.62	0.26	0.062
C 5 - C 10	π		C 6 - C 7	π∗	0.3121	16.25	0.26	0.061
C 5 - C 10	π		C 8 - C 9	π∗	0.2732	17.55	0.26	0.064
C 6 - C 7	σ	1.9776	C 7 - C 8	σ∗	0.0318	3.21	1.22	0.056
C 6 - C 7	π	1.7067	C 5 - C 10	π∗	0.4899	18.03	0.29	0.068
C 6 - C 7	π		C 8 - C 9	π∗	0.2732	17.59	0.27	0.062
C 6 - H 17	σ	1.9792	C 5 - C 10	σ∗	0.0353	4.38	1.08	0.062
C 6 - H 17	σ		C 7 - C 8	σ∗	0.0318	4.04	1.04	0.058
C 7 - C 8	σ	1.9789	C 6 - C 7	σ∗	0.0257	3.18	1.24	0.056
C 8 - C 9	σ	1.9781	C 1 - C 10	σ∗	0.0232	2.98	1.21	0.054
C 8 - C 9	σ		C 7 - C 8	σ∗	0.0318	2.17	1.22	0.046
C 8 - C 9	σ		C 7 - O 11	σ∗	0.0268	3.63	1.06	0.055
C 8 - C 9	π	1.7395	C 5 - C 10	π∗	0.4899	15.71	0.29	0.064
C 8 - C 9	π		C 6 - C 7	π∗	0.3121	19.8	0.28	0.067
C 8 - H 18	σ	1.9784	C 6 - C 7	σ∗	0.0257	4	1.06	0.058
C 8 - H 18	σ		C 9 - C 10	σ∗	0.0205	3.27	1.07	0.053
C 9 - C 10	σ	1.9739	C 1 - C 10	σ∗	0.0232	3.35	1.2	0.057
C 9 - C 10	σ		C 5 - C 10	σ∗	0.0353	3.66	1.25	0.06
C 9 - H 19	σ	1.9820	C 5 - C 10	σ∗	0.0353	4.37	1.08	0.062
C 9 - H 19	σ		C 7 - C 8	σ∗	0.0318	3.3	1.05	0.053
O 11 - C 12	σ	1.9825	C 12 - H 22	σ∗	0.0181	25.23	4.26	0.293
C 12 - H 20	σ	1.9911	C 7 - O 11	σ∗	0.0268	3.73	0.89	0.052
C 12 - H 20	σ		C 12 - H 22	σ∗	0.0181	9.39	3.95	0.172
C 12 - H 21	σ	1.9937	C 12 - H 22	σ∗	0.0181	5.56	3.97	0.133
C 12 - H 22	σ	1.9956	C 12 - H 20	σ∗	0.0112	4.78	0.97	0.061
C 12 - H 22	σ		C 12 - H 21	σ∗	0.0180	5.91	1.02	0.069
C 12 - H 22	σ		C 12 - H 22	σ∗	0.0181	39.46	3.96	0.354
O 11	LP (1)	1.9521	C 7 - C 8	σ∗	0.0318	6.36	1.04	0.073
O 11	LP (2)	1.8952	C 6 - C 7	σ∗	0.0257	4.62	0.89	0.058
O 11	LP (2)		C 6 - C 7	π∗	0.3121	12.43	0.38	0.065
O 11	LP (2)		C 12 - H 21	σ∗	0.0180	4.91	0.85	0.059
Br 13	LP (2)	1.9725	C 1 - C 2	σ∗	0.0252	3.68	0.8	0.049
Br 13	LP (2)		C 2 - C 3	σ∗	0.0263	3.87	0.82	0.05
Br 13	LP (3)	1.9300	C 1 - C 2	π∗	0.3407	11.48	0.3	0.056

^(a)

E (2) represents the stabilization energy coupled with each donor (i) and acceptor (j) orbitals.

^(b)

E_i and E_j are the diagonal elements expressed in a.u.

^(c)

F_ij is the second order Fock matrix.