MolCalcThe Molecule Calculator

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -538.90 eV View
2 -404.07 eV View
3 -291.90 eV View
4 -25.82 eV View
5 -20.70 eV View
6 -6.31 eV View
7 -4.77 eV View
8 -4.77 eV View
9 -2.74 eV View
10 2.02 eV View
11 2.02 eV View
12 20.48 eV View
13 20.48 eV View
14 27.60 eV View
15 48.46 eV View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-289.84	kJ mol^-1
Polar Solvation Energy	-296.42	kJ mol^-1
Nonpolar Solvation Energy	6.56	kJ mol^-1

Surface Area	63.70	Å²
Charge of Molecule	-1
Dipole	1.88	Debye