Table 5 The charge distribution calculated by the Mulliken method
Atoms | Mulliken charge | NBO |
|---|---|---|
C1 | 0.35122 | −0.09783 |
C2 | 0.07866 | −0.22079 |
C3 | −0.25976 | −0.23196 |
C4 | 0.28427 | −0.03843 |
C5 | −0.54829 | −0.23334 |
C6 | −0.26856 | −0.22441 |
C7 | 0.10817 | −0.12331 |
C8 | 0.48781 | −0.15456 |
C9 | −0.49756 | −0.50908 |
C10 | 0.90500 | −0.08766 |
C11 | −0.95788 | 0.29617 |
O12 | −0.39388 | −0.51439 |
C13 | 0.33449 | 0.80701 |
C14 | −0.31967 | −0.21966 |
C15 | 0.13614 | −0.25219 |
C16 | −0.08232 | −0.23483 |
C17 | −0.15764 | −0.26075 |
H18 | 0.13200 | 0.24986 |
H19 | 0.12586 | 0.24422 |
C20 | −0.60604 | −0.70947 |
H21 | 0.17095 | 0.24897 |
H22 | 0.16101 | 0.24929 |
H23 | 0.15358 | 0.25629 |
H24 | 0.12235 | 0.24404 |
H25 | 0.12453 | 0.24877 |
H26 | 0.15765 | 0.27521 |
O27 | −0.44633 | −0.56839 |
H28 | 0.18552 | 0.27671 |
H29 | 0.16406 | 0.27813 |
H30 | 0.12443 | 0.24480 |
H31 | 0.12660 | 0.24891 |
H32 | 0.13021 | 0.25025 |
H33 | 0.14289 | 0.26243 |