Table 4 The natural atomic charges calculated at the B3LYP/6–311G (d,p) method
Atom | NAC | Atom | NAC |
|---|---|---|---|
O1 | −0.5524 | H23 | 0.2043 |
C2 | −0.1644 | C24 | −0.0997 |
H3 | 0.2212 | C25 | 0.0298 |
C4 | −0.1730 | C26 | −0.2169 |
H5 | 0.2032 | H27 | 0.1961 |
C6 | −0.0445 | C28 | 0.0140 |
C7 | −0.1776 | C29 | −0.2200 |
H8 | 0.2024 | C30 | 0.1960 |
C9 | −0.1886 | C31 | 0.0310 |
H10 | 0.2028 | C32 | −0.5901 |
C11 | −0.1976 | H33 | 0.2026 |
H12 | 0.2030 | H34 | 0.2084 |
C13 | −0.1710 | H35 | 0.2171 |
H14 | 0.2006 | C36 | −0.5829 |
C15 | −0.0579 | H37 | 0.2024 |
C16 | −0.1576 | H38 | 0.2055 |
H17 | 0.2087 | H39 | 0.2096 |
C18 | −0.1253 | C40 | −0.5897 |
C19 | 0.5286 | H41 | 0.2047 |
C20 | −0.2669 | H42 | 0.2083 |
H21 | 0.2114 | H43 | 0.2063 |
C22 | −0.1419 |  |  |