Atom

   Charge

Atom

  charge

C1

0.040032

C24

0.372100

C2

0.117265

C25

0.169464

C3

0.074099

C26

0.175918

C4

0.107158

C27

0.121911

C5

0.116087

C28

0.152242

C6

0.579548

C29

0.013621

O7

-0.619901

O30

-0.65365

O8

-0.589752

O31

-0.64293

O9

-0.639415

O32

-0.82428

O10

-0.654986

O33

-0.70843

O11

-0.743424

O34

-0.70600

O12

-0.747802

H35

0.214947

H13

0.153068

H36

0.209357

H14

0.206428

H37

0.179882

H15

0.190109

H38

0.175420

H16

0.173616

H39

0.177809

H17

0.181574

H40

0.194126

H18

0.233265

H41

0.175609

H19

0.144036

H42

0.351447

H20

0.316061

H43

0.348976

H21

0.316606

H44

0.502003

H22

0.316061

H45

0.360128

H23

0.347266

O46

-0.66925

 

 

H47

0.271201

 

 

H48

0.397053

Table 2: Residuals charges calculated with B3LYP/ 6-31G(d,p) method.