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 | Â | Â | sp0.70 | 58.63 | 41.30 |
−0.69724 | ||||||
LP(2) O27 | 1.83804 | Â | Â | sp99.99 | 00.05 | 99.66 |
−0.26311 | ||||||
LP(1) O12 | 1.95794 | Â | Â | sp1.89 | 34.56 | 65.38 |
−0.54749 | ||||||
LP(2) O12 | 1.76210 | Â | Â | sp1.00 | 00.00 | 99.88 |
−0.33734 |