Table 4.

Second-order perturbation theory analysis of Fock matrix in NBO basis corresponding to the intramolecular bonds of neuron.

Donor(i)	Type	ED/e	Acceptor(j)	Type	ED/e	E(2)a	E(j)-E(i)b	F(ij)c
LPN10	σ	1.70801	C3-C4	π*	0.38222	33.63	0.30	0.092
-	-		C12-O13	σ*	0.27259	23.86	0.47	0.095
-	-		C12-O13	π*	0.14268	6.55	0.67	0.061
LPO13	σ	1.97277	N10-C12	σ*	0.07558	2.17	1.11	0.044
-	π	1.84383	N10-C12	σ*	0.07558	25.85	0.68	0.120
-	-		C12-N14	σ*	0.08185	25.11	0.69	0.119
LPN14	σ	1.73229	C12-O13	σ*	0.27259	23.73	0.46	0.094
-	-		C12-O13	π*	0.14268	7.78	0.66	0.066

^aE(2) means energy of hyper-conjugative interactions (stabilization energy in kcal/mol).

^bEnergy difference (a.u) between donor and acceptor i and j NBO orbitals.

^cF(i,j) is the Fock matrix elements (a.u) between i and j NBO orbitals.