Table 2.

Second order perturbation theory analysis of Fock matrix.

Donor (i)	ED(i) (e)	Acceptor (j)	ED(j) (e)	E(2)a (kcal/mol)	E(j)-E(i)b (a.u)	F(ij)c (a.u)
σ(C1 – C2)	1.96303	σ*(C1 – C13)	0.06263	2.25	1.12	0.045
		σ*(C3 – Cl9)	0.03318	5.60	0.84	0.061
LP(1)O14	1.95987	σ *(O11 - H12)	0.05796	4.30	1.10	0.062
π (C1 – C2)	1.65916	π*(C5 – C6)	0.44564	24.93	0.26	0.074
σ(C1 – C6)	1.96778	σ*(C1 – C2)	0.02188	4.29	1.26	0.066
π(C5 – C6)	1.60297	π*(C3 – C4)	0.42826	27.78	0.28	0.080
σ(O11 – H12)	1.98573	σ*(C5 – C6)	0.04282	5.82	1.25	0.077
LP (1)Cl9	1.99215	σ*(C3 – C4)	0.03087	1.51	1.47	0.042
LP (3)Cl9	1.93777	π*(C3 – C4)	0.42826	11.21	0.33	0.060
LP (2)Cl10	1.96664	σ*(C4 – C5)	0.02608	4.02	0.88	0.053
LP (3)Cl10	1.92703	π*(C5 – C6)	0.44564	11.60	0.32	0.060
LP (1)O11	1.97308	σ*(C1 – C6)	0.03779	7.79	1.10	0.083
LP (2) O11	1.81257	π*(C5 – C6)	0.44564	40.21	0.31	0.107
LP (2) O14	1.85119	σ*(C13 – O15)	0.06444	24.60	0.72	0.121
LP (1) O15	1.96086	σ*(C13 – O14)	0.02806	8.82	1.11	0.089
LP (2) O15	1.74384	π*(C13 – O14)	0.33800	64.50	0.30	0.126
σ*(C13 –O15)	0.02806	LP (1) H21	0.56515	13.93	1.16	0.133
LP (3) O15	1.65021	LP*(1) H21	0.56515	437.42	0.67	0.511
π* (C18 - N19)	1.90252	π* (C16 - C17)	0.05796	89.77	0.03	0.071
LP (1) N19	1.73150	LP*(1) H21	0.56515	286.67	0.61	0.404

^aE(2) means energy of hyper conjugative interaction (stabilization energy).

^bE(j) - E(i) is the energy difference between donor i and acceptor j.

^cF(i,j) is the Fock matrix element between i and j NBO orbital's.