Title: SiW10-mono-Open1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33668
Program: ADF 2017
Author: Mateo, Ana
Formula: C7H24B10N2O38Si3W10
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm


Atomic coordinates [Å]


Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 37.50000
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 -587.1722 eV
Kinetic Energy 614.6323 eV
Coulomb (Steric+OrbInt) Energy -47.8883 eV
XC Energy -624.7133 eV
Solvation -35.3884 eV
Dispersion Energy -13.2841 eV
Total Bonding Energy -693.8141 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000087351
Orthogonalized Fragments: 0.00068394675056
SCF: 0.00077334207161

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 212.29697790
quad-xy 670.82588844
quad-xz 86.53516094
quad-yy -734.37578158
quad-yz -130.50842776
quad-zz 522.07880367

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 13.029172 eV


Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.627 43.038 271.200 363.865
Internal Energy (kcal.mol-1): 0.889 0.889 344.937 346.715
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 284.862 290.824
G (kJ.mol-1 // kcal.mol-1) -65943.6 // -15760.9

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