Title: negativemodel_A
Browse item: https://www.iochem-bd.org:443/handle/10/269
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: C 3 H 3 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 -11
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 11.2669 eV
Kinetic Energy 24.9162 eV
Coulomb (Steric+OrbInt) Energy -8.7867 eV
XC Energy -11.4263 eV
Solvation -115.7396 eV
Total Bonding Energy -99.7695 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00502372829923
Orthogonalized Fragments: 0.00509593115343
SCF: 0.00495404302684

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 604.73770351
quad-xy 595.94757801
quad-xz 1134.71588497
quad-yy 1358.96918115
quad-yz 905.14203485
quad-zz -1963.70688467

Timing

Factor
Cpu 989.98
System 62.93
Elapsed 1150.64

Input file



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