Title: /2V/V2_Diol/Scan/Zoom Zoom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6074
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 44 H 30 Cl 12 N 2 O 10 V 2
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge
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-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -591.7606 eV
Kinetic Energy 556.4045 eV
Coulomb (Steric+OrbInt) Energy -4.0686 eV
XC Energy -592.0896 eV
Solvation -1.0819 eV
Dispersion Energy -3.8047 eV
Total Bonding Energy -636.4009 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025808
Orthogonalized Fragments: 0.00127128142808
SCF: 0.00450927229126

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 -52.13926860
quad-xy 18.41303615
quad-xz 18.15097609
quad-yy 55.46396581
quad-yz -27.01216276
quad-zz -3.32469721


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