DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Table 3

Selected NBO results exhibiting the formation of Lewis and non-Lewis orbitals by valence hybrids at DFT/6-311G++ in gas.

Bond	Occupancy	EDA (%)	EDB (%)	NBO %	S (%)	P (%)
BD N1-N2	1.98648	49.94	50.06	0.7067sp^2.11 + 0.7075sp^2.11	32.18, 32.14	67.82, 67.86
BDN1-N2	0.00831	50.06	49.94	0.7075sp^2.11 − 0.7067sp^2.11	32.18, 32.14	67.82, 67.86
BD N1-C22	1.98166	58.81	41.81	0.7686sp^1.84 + 0.6418sp^2.56	35.19, 28.05	64.81, 71.95
BDN1-C22	0.03129	41.19	58.81	0.6418sp^1.84 − 0.7668sp^2.56	35.19, 28.05	64.81, 71.95
BD C3-C4	1.97307	50.96	49.04	0.7139sp^1.92 + 0.7003sp^2.1	34.27, 32.25	65.73, 67.75
BDC3-C4	0.02745	49.04	50.96	0.7003sp^1.92 − 0.7139sp^2.1	34.27, 32.25	65.73, 67.75
BD C5-H10	1.97812	62.39	37.61	0.7899sp^2.25 + 0.6133s	30.75, 100	69.25
BDC5-H10	0.01276	37.61	62.39	0.6133sp^2.25 − 0.7899s	30.75, 100	59.25
BD N13-C15	1.9878	62.86	37.14	0.7929sp^2.23 + 0.6094sp^3.7	30.91, 21.21	69.09, 78.79
BDN13-C15	0.01762	37.14	62.86	0.6494sp^2.23 − 0.7929sp^3.7	30.91, 21.21	69.09, 78.79
BD C15-H20	1.98968	62.54	37.46	0.7908sp^2.81 + 0.6121s	26.26, 100	73.74
BDC15-H20	0.01624	37.46	62.54	0.6121sp^2.81 − 0.7908s	26.26, 100	73.74
BD C27-H32	1.97779	63.68	36.32	0.798sp^2.2 + 0.6026s	31.24, 100	68.76
BDC27-H32	0.01848	36.32	63.68	0.6026sp^2.2 − 0.7980s	31.24, 100	68.76