GENERAL INFO

Title: /full_capsule_optimisations C90_ABSA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/695
Program: ADF 2013
Author: Serapian, Stefano
Formula: C 186 H 108 N 24 O 24
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

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 Å
Minimum Radius for new sphere (RMINSOLV) 0.50000 Å
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 0.21
System 0.09
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 0.28
System 0.09
Elapsed 0.40

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 0.28
System 0.08
Elapsed 0.42

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -2357.5110 eV
Kinetic Energy 2181.4610 eV
Coulomb (Steric+OrbInt) Energy 76.0293 eV
XC Energy -2278.8889 eV
Solvation -2.1985 eV
Dispersion Energy -38.0955 eV
Total Bonding Energy -2419.2036 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001926573013
Orthogonalized Fragments: 0.02286584556714
SCF: 0.00775032001118

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
14.90620042 3.07825718 -0.35606426 23.56435150 10.65402685 -38.47055192

Timing

Factor
Cpu 1028942.00
System 43891.89
Elapsed 1253966.33

Input file



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