Title: /1_electron/1_H+/W2OS8H A2
Browse item: https://www.iochem-bd.org:443/handle/10/1277
Program: ADF 2017
Author: Bandeira, Nuno: Institute of Chemical Research of Catalonia
Formula: HO2S8W2
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 -2
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 -79.1373 eV
Kinetic Energy 69.8147 eV
Coulomb (Steric+OrbInt) Energy 10.4734 eV
XC Energy -78.9830 eV
Solvation -6.3247 eV
Dispersion Energy -0.3269 eV
Total Bonding Energy -84.4838 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000162927
Orthogonalized Fragments: 0.00003556061416
SCF: 0.00005836022046

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 -47.90994776
quad-xy 1.71034519
quad-xz -2.83070076
quad-yy 22.64022428
quad-yz -6.13593644
quad-zz 25.26972348

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75451

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.796926 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.328 34.648 66.510 146.485
Internal Energy (kcal.mol-1): 0.889 0.889 28.201 29.978
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 52.524 58.486
G (kJ.mol-1 // kcal.mol-1) -8206.3 // -1961.3

Timing

Factor
Cpu 5976.93
System 502.04
Elapsed 6547.48


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