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Table 4 NBO results showing the formation of Lewis and non Lewis orbitals of MBDC molecule by B3LYP/6-31G + (d,p) method

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Bond (A–B) ED/energy (a.u.) EDA % EDB % NBO s % p %
σ C8–C9 1.97667 50.31 49.69 0.7093 (sp2.03)
0.7049 (sp2.71)
32.95
26.97
67.02
72.98
−0.65200
σ C8–C13 1.97727 51.86 48.14 0.7201 (sp2.48)
0.6938 (sp1.52)
28.69
39.66
71.27
60.28
−0.68595
σ C9–H28 1.96228 63.78 36.22 0.7986 (sp3.34)
0.6019 (sp0.00)
23.04
99.95
76.91
00.05
−0.51190
σ C10–C14 1.97139 51.60 48.40 0.7184 (sp1.82)
0.6957 (sp1.91)
35.47
34.37
64.50
65.59
−0.70409
σ C11–C17 1.97581 51.16 48.84 0.7153 (sp1.62)
0.6989 (sp2.00)
38.17
33.31
61.80
66.64
−0.71570
σ H30–C14 1.98112 37.66 62.34 0.6137 (sp0.00)
0.7896 (sp2.37)
99.95
29.65
00.05
70.31
−0.53074
σ C17–C16 1.97651 50.46 49.54 0.7103 (sp1.79)
0.7039 (sp1.88)
35.85
34.75
64.11
65.20
−0.25929
σ C17–H33 1.97906 63.18 36.782 0.7948 (sp2.24)
0.6068 (sp0.00)
30.81
99.95
69.15
00.04
−0.52986
σ C7–H26 1.96715 63.87 36.13 0.7992 (sp2.36)
0.6011 (sp0.00)
29.74
99.95
70.22
00.05
−0.52611
σ C2–H18 1.98162 62.58 37.42 0.7911 (sp2.34)
0.6117 (sp0.00)
29.94
99.95
70.02
00.05
−0.52927
σ C6–H25 1.98170 62.53 37.47 0.7908 (sp2.34)
0.6121 (sp0.00)
29.93
99.95
70.03
00.05
−0.53031
σ C5–H24 1.98119 62.30 37.70 0.7893 (sp2.37)
0.6140 (sp0.00)
29.62
99.95
70.34
00.05
−0.52761
σ C20–H21 1.98750 62.42 37.58 0.7901 (sp3.12)
0.6130 (sp0.00)
24.25
99.95
75.70
00.05
−0.51049
LP(1) O27 1.97789    sp0.70 58.63 41.30
−0.69724
LP(2) O27 1.83804    sp99.99 00.05 99.66
−0.26311
LP(1) O12 1.95794    sp1.89 34.56 65.38
−0.54749
LP(2) O12 1.76210    sp1.00 00.00 99.88
−0.33734