Title: positivemodel_CH3COO
Browse item: https://www.iochem-bd.org:443/handle/10/257
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: C 2 H 19 Mo 14 O 48
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 5
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
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
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-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -18.5671 eV
Kinetic Energy -0.2812 eV
Coulomb (Steric+OrbInt) Energy 9.7857 eV
XC Energy -4.3083 eV
Solvation -35.2132 eV
Total Bonding Energy -48.5840 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00476436148604
Orthogonalized Fragments: 0.00482672436655
SCF: 0.00482549601145

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.32713420 -357.09291608 -188.14203715 -776.71620823 -552.93207216 1097.04334244

Timing

Factor
Cpu 463.28
System 5.74
Elapsed 471.38

Input file



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