Title: /single_point_half_capsules C78_ABAB_half2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/650
Program: ADF 2013
Author: Serapian, Stefano
Formula: C 48 H 54 N 12 O 12
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.18000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 7.58000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.22
System 0.09
Elapsed 0.34

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.29
System 0.08
Elapsed 0.42

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.30
System 0.08
Elapsed 0.43

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.29
System 0.09
Elapsed 0.43

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -703.5373 eV
Kinetic Energy 721.4477 eV
Coulomb (Steric+OrbInt) Energy -64.4520 eV
XC Energy -747.9240 eV
Solvation -4.2239 eV
Dispersion Energy -7.0459 eV
Total Bonding Energy -805.7354 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000811371386
Orthogonalized Fragments: 0.00555631078591
SCF: 0.00204036155316

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
53.22725793 -334.10838362 401.55838091 18.36170483 -444.21709571 -71.58896276

Timing

Factor
Cpu 784.11
System 26.38
Elapsed 813.39

Input file



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