Title: /0_electrons/0_H+ W2O2S8(2-)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13632
Program: ADF 2017
Author: Bandeira, Nuno
Formula: O2S8W2
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 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 -78.6757 eV
Kinetic Energy 69.5998 eV
Coulomb (Steric+OrbInt) Energy 9.4728 eV
XC Energy -75.7541 eV
Solvation -6.3768 eV
Dispersion Energy -0.2939 eV
Total Bonding Energy -82.0279 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000162922
Orthogonalized Fragments: 0.00003826807928
SCF: 0.00011365449430

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 -38.30974351
quad-xy 10.47407390
quad-xz 0.57773462
quad-yy 19.43074324
quad-yz -0.62328023
quad-zz 18.87900027

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.537471 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.323 34.640 61.511 141.474
Internal Energy (kcal.mol-1): 0.889 0.889 21.619 23.397
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 49.463 55.424
G (kJ.mol-1 // kcal.mol-1) -7990.6 // -1909.8

Timing

Factor
Cpu 7994.63
System 483.41
Elapsed 8530.26


Report data Creative Commons License
This HTML file Creative Commons License