Title: /single_point_half_capsules C84_AAAA_half2
Browse item: https://www.iochem-bd.org:443/handle/10/1996
Program: ADF 2013
Author: Serapian, Stefano: Institute of Chemical Research of Catalonia
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

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 0.34

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

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 0.29
System 0.08
Elapsed 0.43

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 0.42

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -701.2608 eV
Kinetic Energy 717.4642 eV
Coulomb (Steric+OrbInt) Energy -63.7850 eV
XC Energy -747.0839 eV
Solvation -3.7612 eV
Dispersion Energy -7.0935 eV
Total Bonding Energy -805.5201 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000813252273
Orthogonalized Fragments: 0.00553079412673
SCF: 0.00204407154446

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 -15.91759812
quad-xy -4.85886167
quad-xz 1.78805307
quad-yy -14.50107189
quad-yz -2.10740325
quad-zz 30.41867001

Timing

Factor
Cpu 589.01
System 30.84
Elapsed 621.49

Input file



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