Title: SiW10-Reactant-open
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33671
Program: ADF 2017
Author: Mateo, Ana
Formula: C6H16N2O37Si3W10
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 -478.9742 eV
Kinetic Energy 508.4216 eV
Coulomb (Steric+OrbInt) Energy -72.3629 eV
XC Energy -501.2724 eV
Solvation -19.5790 eV
Dispersion Energy -11.3629 eV
Total Bonding Energy -575.1298 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000085512
Orthogonalized Fragments: 0.00062972787311
SCF: 0.00045540758596

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 84.52754225
quad-xy -38.19404062
quad-xz -0.29704227
quad-yy -47.74821714
quad-yz -17.26572851
quad-zz -36.77932511

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.595308 eV


Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.466 41.992 246.422 337.879
Internal Energy (kcal.mol-1): 0.889 0.889 261.088 262.865
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 242.504 248.466
G (kJ.mol-1 // kcal.mol-1) -54810.8 // -13100.1

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