Table 2.

Net atomic charges for C, N, and O atoms from experiment and theory

Atoms	Conformer A
	Experiment		P-B3LYP/3-21G*	M-B3LYP/6-31G**
	q(Pv)	q(Ω)	q(Pv)	q(Ω)
O1	−0.54 (4)	−1.07	−0.41	−1.24
O2	−0.37 (4)	−0.99	−0.41	−1.20
O3	−0.45 (3)	−0.87	−0.41	−1.22
O4	−0.55 (4)	−1.07	−0.41	−1.21
O5	−0.49 (3)	−0.91	−0.40	−1.20
O6	−0.57 (3)	−0.89	−0.41	−1.21
O7	−0.54 (5)	−1.13	−0.33	−1.12
O8	−0.54 (5)	−1.26	−0.45	−1.08
O9A	−0.54 (4)	−1.24	−0.43	−1.10
N1	−0.31 (6)	−1.04	−0.39	−1.20
N2	−0.63 (12)	−1.35	−0.39	−1.29
N3	−0.26 (6)	−0.94	−0.36	−1.24
N4	−0.09 (7)	−0.80	−0.40	−1.19
N5	−0.32 (6)	−1.05	−0.40	−1.28
N6	−0.24 (6)	−0.98	−0.40	−1.28
C1	0.38 (5)	1.55	0.41	2.11
C2	0.30 (5)	1.19	0.32	1.54
C3	0.37 (4)	1.10	0.28	1.49
C4	0.24 (6)	1.12	0.30	1.49
C5	0.37 (4)	1.10	0.29	1.53
C6	0.37 (4)	1.10	0.30	1.54
C7	0.01 (5)	0.21	0.11	0.44
C8	0.07 (5)	0.41	0.07	0.57
C9A	0.07 (5)	0.37	0.00	0.58
C10	0.03 (6)	0.21	0.06	0.41
C11	−0.03 (6)	0.20	0.04	0.38
C12	−0.07 (7)	0.13	0.06	0.38
C13	0.03 (6)	0.21	0.06	0.43
C14	−0.03 (7)	0.24	0.06	0.41
C15	0.23 (5)	0.18	−0.19	0.09
C16	0.23 (5)	0.17	−0.19	0.07
C17	0.23 (5)	0.25	−0.19	0.10
C18	−0.03 (7)	0.11	−0.20	0.37
C19	0.09 (8)	0.06	−0.19	0.09
C20	0.23 (5)	0.15	−0.19	0.09
C21	0.10 (7)	0.11	−0.30	0.08
C22	0.10 (7)	0.11	−0.30	0.08
C23	0.10 (7)	0.12	−0.30	0.09
C24	0.10 (7)	0.06	−0.30	0.07
C25	0.10 (7)	0.08	−0.30	0.08
C26	0.10 (7)	0.04	−0.30	0.08
C27	0.21 (7)	0.13	0.01	0.01
C28	−0.18 (5)	−0.03	−0.06	−0.01
C29	−0.18 (5)	−0.09	−0.10	−0.01
C30	−0.18 (5)	−0.09	−0.12	0.00
C31	−0.18 (5)	−0.10	−0.10	0.01
C32	−0.18 (5)	−0.02	−0.06	0.01
Σq	0.001	0.11		0.04
Σ|L|	—	1 × 10−1	—	4 × 10−2
Average L(Ω) per atom	—	1 × 10−3	—	4 × 10−4

q(Pv), net atomic charge derived from monopole population; q(Ω), net atomic charge obtained from topological analysis. The prefixes P and M indicate periodic and molecular calculations, respectively.

^† After rescaling, the whole molecule keeps neutrality.