Method and basis set

Total energy (u.a)

Surface Area

(Grid) (Ų)

Volume (ų)

Hydration Energy (kcal/mol)

HOMO (eV)

LUMO (eV)

GAP (eV)

QC₈ (C)

QO₉ (C)

C8-O9 (Å)

HF/3-21G*

−641.3663

345.70

527.07

−8.00

−0.34931

0.08427

−0.43358

0.856

−0.584

1.19329

HF/3-21G**

−641.4183

345.02

526.10

−8.04

−0.34924

0.08365

−0.43289

0.825

−0.585

1.19312

HF/6-31G

−644.6781

347.46

530.81

−8.04

−0.35242

0.07368

−0.42610

0.778

−0.541

1.20473

HF/6-31 G*

−644.9649

345.45

528.40

−7.89

−0.34435

0.08915

−0.43350

0.783

−0.544

1.18114

HF/6-31G**

−644.9837

345.33

528.31

−7.89

−0.34408

0.08924

−0.43332

0.772

−0.545

1.18127

HF/6-311

−644.8264

345.99

529.85

−8.03

−0.35587

0.06889

−0.42476

0.723

−0.490

1.20201

Total energy

1.00000

Surface Area (Grid)

−0.36056

1.00000

Volume

−0.78677

0.83299

1.00000

Hydration Energy

−0.45775

−0.42636

−0.09622

1.00000

HOMO

−0.05826

−0.53886

−0.44601

0.86149

1.00000

LUMO

0.18092

−0.65181

−0.64085

0.75742

0.96890

1.00000

GAP

−0.43419

0.72982

0.81092

−0.58584

−0.86310

−0.96123

1.00000

QC₈

0.85448

−0.27889

−0.73507

−0.09622

0.33329

0.52087

−0.69165

1.00000

QO₉

0.34835

0.28008

0.03220

−0.61938

−0.54970

−0.45390

0.31382

0.18617

1.00000

C₈-O₉

0.10478

0.71376

0.48478

−0.91231

−0.94599

−0.92477

0.83323

−0.18682

0.55693

1.00000