TABLE 6.
atom | Atomic Charges | Group Charges | ||
---|---|---|---|---|
AM1 | X-Pol | AM1 | X-Pol | |
CB | −0.219 | −0.211 | ||
HB1 | 0.108 | 0.105 | ||
HB2 | 0.108 | 0.105 | −0.003 | −0.000 |
C1 | 0.009 | 0.009 | ||
F11 | −0.173 | −0.173 | ||
H12 | 0.095 | 0.095 | ||
H13 | 0.083 | 0.083 | 0.014 | 0.013 |
C2 | −0.226 | −0.217 | ||
H21 | 0.109 | 0.109 | ||
H22 | 0.106 | 0.108 | −0.011 | −0.001 |
C3 | 0.105 | 0.110 | ||
H31 | 0.059 | 0.041 | ||
F32 | −0.173 | −0.171 | −0.009 | −0.020 |
C5 | 0.056 | 0.039 | ||
F51 | −0.175 | −0.173 | ||
H52 | 0.102 | 0.107 | −0.017 | −0.027 |
C6 | −0.243 | −0.234 | ||
H61 | 0.088 | 0.088 | ||
H62 | 0.093 | 0.092 | ||
H63 | 0.088 | 0.089 | 0.026 | 0.035 |