Thermodynamic Parameter

Fluoxetine

Patent 1

Patent 2

Patent 3

Patent 4

Patent 5

AM1

PM3

AM1

PM3

AM1

PM3

AM1

PM3

AM1

PM3

AM1

PM3

Zero-Point Vibrational Energy (Kcal∙mole⁻¹)

205.91

199.49

186.97

182.83

240.85

232.46

219.26

211.55

170.11

164.02

214.63

207.43

Thermal Correction to Energy (Kcal∙mole⁻¹)

219.57

213.34

196.49

195.81

254.82

246.67

233.07

225.64

181.26

175.48

227.26

220.37

Thermal Correction to Enthalpy (Kcal∙mole⁻¹)

220.19

213.96

197.11

196.43

255.43

247.28

233.68

226.25

181.88

176.09

227.87

220.99

Thermal Correction to Gibbs Free Energy (Kcal∙mole⁻¹)

170.15

163.32

159.97

146.79

203.89

195.88

182.39

175.03

138.56

132.18

181.05

226.01

C_V (Cal/mole-Kelvin)

Total

77.14

79.43

62.09

74.45

78.52

82.06

76.38

79.93

63.40

66.06

72.33

75.52

Translation

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

Rotational

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

2.981

Vibrational

71.15

73.474

56.14

68.49

72.55

76.10

70.42

73..96

57.45

60.10

66.37

69.55

S (Entropy) (Cal/mole-Kelvin)

Total

161.42

163.34

119.79

160.11

166.27

165.79

165.45

165.28

139.72

141.66

151.01

153.48

Translation

43.28

43.27

43.14

43.14

43.04

43.03

43.09

43.09

42.97

42.97

42.91

42.90

Rotational

35.43

35.59

35.06

35.37

35.21

35.18

35.19

35.18

34.75

34.76

34.39

34.51

Vibrational

82.72

84.47

41.59

81.59

88.03

87.58

87.16

87.01

62.005

63.94

73.70

76.06

E_Homo (eV)

−9.653

−9.5

−9.635

−9.290

−9.375

−9.495

−9.358

−9.511

− 9.584

−9.457

− 9.518

− 9.380

E_Lumo (eV)

−0.329

−0.448

−0.447

−0.645

−0.042

−0.143

−0.265

−0.587

− 0.191

− 0.261

− 0.118

− 0.128

E_g = E _Lumo − E _Homo (eV)

9.323

9.065

9.188

8.644

9.334

9.352

9.093

8.924

9.3926

9.196

9.399

9.252

Ionization Potential (IE = −E_HOMO)

0.329

0.448

9.635

9.290

9.375

9.495

9.358

9.511

9.584

9.457

9.518

9.380

Electron Affinity (EA = −E_LUMO)

9.653

9.513

0.447

0.645

0.042

0.143

0.265

0.587

0.192

0.261

0.118

0.128

Dipole Moment (Debye)

4.416

4.029

3.811

2.087

2.655

2.400

2.511

2.019

1.434

1.685

4.287

4.506