Title: /As4Fe8W30 BS
Browse item: https://www.iochem-bd.org:443/handle/10/1154
Program: ADF 2014
Author: Bandeira, Nuno: Institute of Chemical Research of Catalonia
Formula: H 2 As 1 Fe 3 O 40 W 9
Calculation type: Single point (Solvation)
Method(s): DFT ( B3LYP == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge -10
Multiplicity 6
Spin polarization : 5

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.65
System 0.08
Elapsed 0.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.87
System 0.09
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 7.49
System 0.10
Elapsed 7.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.10
System 0.10
Elapsed 1.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.99
System 0.09
Elapsed 2.15

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -421.4553 eV
Kinetic Energy 869.2947 eV
Coulomb (Steric+OrbInt) Energy -251.6510 eV
XC Energy -616.3369 eV
Solvation -131.9996 eV
Total Bonding Energy -552.1481 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000552652504
Orthogonalized Fragments: 0.00545672703539
SCF: 0.00248986015927

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx -176.58650876
quad-xy -1.80752105
quad-xz 2.77061941
quad-yy 55.13097073
quad-yz 1.24366299
quad-zz 121.45553803

S**2

exact expectation value
Total S2 (S squared) 8.75000 13.74281

Timing

Factor
Cpu 11875.27
System 933.54
Elapsed 12852.36


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