Table 4.

Charges (Electrostatic, hirshfeld) and Fukui functions of chlorogenic acid.

Atom	Charge				Fukui Functionsa			$\frac{f_A^{+}\left(\overrightarrow{r}\right)}{f_A^{-}\left(\overrightarrow{r}\right)}$	$\frac{f_A^{-}\left(\overrightarrow{r}\right)}{f_A^{+}\left(\overrightarrow{r}\right)}$
	Electrostatic	hirshfeld
		$q_{A\left(N\right)}$	$q_{A(N-1)}$	$q_{A(N+1)}$	$f_A^0\left(\overrightarrow{r}\right)$	$f_A^{+}\left(\overrightarrow{r}\right)$	$f_A^{-}\left(\overrightarrow{r}\right)$
O1	−0.3656	−0.1569	−0.1677	−0.1284	1.0774	2.8514	1.9644	0.3778	2.6466
O2	−0.0067	−0.0140	−0.2390	0.1142	22.4919	12.8256	17.65875	1.7537	0.5702
O3	−0.1874	−0.0929	−0.1988	−0.0187	10.5953	7.4199	9.0076	1.4280	0.7003
C4	0.2342	−0.0163	−0.0420	0.0481	2.5712	6.4463	4.50875	0.3989	2.5071
C5	−0.0731	0.0046	−0.0567	0.0613	6.1278	5.6725	5.90015	1.0803	0.9257
C6	0.3044	0.0576	0.0365	0.1050	2.1073	4.7418	3.42455	0.4444	2.2502
C7	0.0546	−0.0020	−0.0528	0.0929	5.0782	9.4947	7.28645	0.5348	1.8697
C8	0.3849	0.0617	0.0148	0.1375	4.6882	7.5832	6.1357	0.6182	1.6175
C9	−0.0756	−0.0267	−0.1815	0.0591	15.4811	8.5794	12.03025	1.8045	0.5542
C10	0.0054	−0.0100	−0.0747	0.0713	6.4692	8.1325	7.30085	0.7955	1.2571
C11	0.0167	−0.0107	−0.0908	0.1166	8.0122	12.7305	10.37135	0.6294	1.5889
C12	0.4362	0.0928	0.0150	0.1676	7.7865	7.4796	7.63305	1.0410	0.9606
C13	0.2722	0.1129	0.0377	0.1733	7.515	6.0425	6.77875	1.2437	0.8041

^aThe presented Fukui functions are multiplied by 100.