The Development of Novel Antibiotics Using ... - Jacobs University

Molecular modelling data for the computed structure (10a)
Geometry optimization, SemiEmpirical, PM3
Polak-Ribiere optimizer
Convergence limit = 0.0100000 Iteration limit = 50
Accelerate convergence = YES
Optimization algorithm = Polak-Ribiere
Criterion of RMS gradient = 0.0100 kcal/(A mol) Maximum cycles = 1500
RHF Calculation:
Singlet state calculation
Number of electrons = 308
Number of Double Occupied Levels = 154
Charge on the System = 0
Total Orbitals = 280
ENERGIES AND GRADIENT
Total Energy = -226465.6896094 (kcal/mol)
Total Energy = -360.896003958 (a.u.)
Binding Energy = -10870.4299774 (kcal/mol)
Isolated Atomic Energy = -215595.2596320 (kcal/mol)
Electronic Energy = -2542033.7219103 (kcal/mol)
Core-Core Interaction = 2315568.0323009 (kcal/mol)
Heat of Formation = -109.3799774 (kcal/mol)
Gradient = 0.0074370 (kcal/mol/Ang)
Molecular modelling data for the computed structure (10b)
Single Point, MolecularMechanics, AMBER.
Total Energy=113.852054 kcal/mol Gradient=28.306175.
Bond=42.8491 Angle=20.0809 Dihedral=48.1654 Vdw=-0.851527 Electrostatic=3.60814.
Polak-Ribiere optimizer
Energy=50.377868 kcal/mol Gradient=0.009025 Converged=YES (575 cycles 1229 points).
Bond=1.70422 Angle=11.4031 Dihedral=37.8273 Vdw=-2.26292 Electrostatic=1.70609.
S17