GENERAL INFO

Title: /PBE/W W02O07-0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94731
Program: ADF 2019
Author: Buils, Jordi
Formula: O7W2
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 Å
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 -58.0525 eV
Kinetic Energy 77.2650 eV
Coulomb (Steric+OrbInt) Energy -22.9139 eV
XC Energy -72.6761 eV
Solvation -7.5228 eV
Total Bonding Energy -83.9004 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011235
Orthogonalized Fragments: 0.00008765582970
SCF: 0.00009621224909

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
6.44594957 -43.75226985 -35.12758368 56.47794718

Quadrupole moment

XX YY ZZ XY XZ YZ
135.46031015 27.20037470 32.17922717 -107.97225565 -151.16968904 -27.48805450

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.552001 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.393 32.199 26.317 102.909
Internal Energy (kcal.mol-1): 0.889 0.889 16.852 18.629
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 25.016 30.978
G (kJ.mol-1 // kcal.mol-1) -8143.1 // -1946.2

Timing

Factor
Cpu 258.54
System 80.75
Elapsed 358.73


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