Title: /full_capsule_optimisations C78_SBSB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/694
Program: ADF 2013
Author: Serapian, Stefano
Formula: C 174 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
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

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.21
System 0.08
Elapsed 0.41

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.27
System 0.09
Elapsed 0.40

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.28
System 0.09
Elapsed 0.41

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.28
System 0.08
Elapsed 0.41

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -2233.6973 eV
Kinetic Energy 2084.0968 eV
Coulomb (Steric+OrbInt) Energy 51.3792 eV
XC Energy -2174.5857 eV
Solvation -2.6454 eV
Dispersion Energy -35.6966 eV
Total Bonding Energy -2311.1489 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001890085583
Orthogonalized Fragments: 0.02136393824279
SCF: 0.00735175904222

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -3.86971793
quad-xy 3.77333442
quad-xz 1.87286718
quad-yy -13.33871575
quad-yz -3.14891066
quad-zz 17.20843368

Timing

Factor
Cpu 346984.37
System 18911.55
Elapsed 410066.98

Input file



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