GENERAL INFO

Title: /full_capsule_optimisations C70_AASB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/707
Program: ADF 2013
Author: Serapian, Stefano
Formula: C 166 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 0.15
System 0.10
Elapsed 0.33

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 0.20
System 0.11
Elapsed 0.39

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 0.20
System 0.10
Elapsed 0.39

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 0.20
System 0.11
Elapsed 0.41

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -2149.2962 eV
Kinetic Energy 2019.2427 eV
Coulomb (Steric+OrbInt) Energy 32.9318 eV
XC Energy -2105.3029 eV
Solvation -2.3073 eV
Dispersion Energy -34.0614 eV
Total Bonding Energy -2238.7934 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001853878609
Orthogonalized Fragments: 0.02040004639111
SCF: 0.00707874727357

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
-16.58173594 1.79902831 0.70667542 -8.13661168 1.37576791 24.71834762

Timing

Factor
Cpu 989873.30
System 30984.96
Elapsed 1070462.16

Input file



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