Title: /1_electron/2_H+/W2O2S8H2 BC4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13543
Program: ADF 2017
Author: Bandeira, Nuno
Formula: H2O2S8W2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -1
Multiplicity: 2
Spin polarization: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -81.6113 eV
Kinetic Energy 69.2476 eV
Coulomb (Steric+OrbInt) Energy 3.9922 eV
XC Energy -73.2711 eV
Solvation -1.9547 eV
Dispersion Energy -0.3722 eV
Total Bonding Energy -83.9696 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000162945
Orthogonalized Fragments: 0.00004115428999
SCF: 0.00005567957111

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.96357710 4.87312853 -2.03856078 32.28960051 1.79201089 15.67397659

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75253

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.959664 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.333 34.869 66.635 146.837
Internal Energy (kcal.mol-1): 0.889 0.889 31.914 33.691
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 52.678 58.640
G (kJ.mol-1 // kcal.mol-1) -8141.6 // -1945.9

Timing

Factor
Cpu 10283.28
System 2467.01
Elapsed 12800.05


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