Atom number

Atomic charges

Natural charges

B3LYP/ 6-311++G(d,p)

MN15/ def2TZVPP

wB97XD/ def2TZVPP

B3LYP/6-311++ G(d,p) Natural

MN15/def2TZVPP Natural

wB97XD/def2TZVPP Natural

C1

0.440381

0.013647

0.125777

−0.0376

−0.02751

−0.02921

C4

0.597027

0.050311

−0.088254

−0.05942

−0.04835

−0.04646

Cl11

0.426522

−0.070622

−0.086846

0.00104

−0.00852

−0.00639

C13

0.09155

0.263542

0.137252

0.29928

0.30301

0.30812

C14

−0.088274

0.176127

0.248832

0.45549

0.43878

0.44416

C15

0.155828

0.195083

0.353153

0.60672

0.5682

0.57236

N23

−0.382647

−0.398026

−0.245656

−0.77367

−0.77722

−0.78115

N26

−0.281552

−0.362795

−0.24894

−0.77831

−0.7767

−0.78137

N29

−0.24011

−0.310812

−0.367737

−0.59712

−0.55409

−0.56243

N30

−0.108056

−0.282251

−0.362885

−0.58878

−0.54878

−0.55406