OMNISOL-version 2.0

Program Version: 2.0
Date: September 4, 2005
Manual Version Date: September 4, 2005
Copyright 2003

Abstract: OMNISOL is a computer program written in standard FORTRAN 77 for calculating free energies of solvation for molecules containing H, C, N, O, F, S, Cl, Br, and I in water and molecules containing H, C, N, O, F, P, S, Cl, Br, and I in organic solvents using the SM5.0R solvation model. In SM5.0R, all contributions to the solvation energy are based on the gas-phase geometry of the solute and a set of solvent descriptors. The solvation free energy takes the form of a sum of atomic surface tensions times solvent-accessible surface areas. The surface tensions are functions of the solute bond distances and the solvent descriptors. The solvent-accessible surface areas are functions of the solute geometry. Electrostatics and geometry relaxation are not treated explicitly but are implicit in the parameters. In addition to calculating free energies of solvation, a utility program is included with OMNISOL that calculates adsorption coefficients at air-water interfaces using the SM5.0R-Surf model. SM5.0R-Surf works in the same way as SM5.0R (i.e. a set of geometry-dependent atomic surface tensions and a set of empirically determined solvent descriptors to describe solvent molecules at the air-water interface are used to calculate free energies), except that SM5.0R- Surf also takes into account the dimensionality change free energy associated with moving a solute from the three-dimensional vapor phase to the air-water interface, which is modeled as a homogenous, two-dimensional interface.

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