Title: /2V/V2_Diol/SP SP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6071
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)


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) 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 -598.6463 eV
Kinetic Energy 571.1213 eV
Coulomb (Steric+OrbInt) Energy -10.3006 eV
XC Energy -598.5532 eV
Solvation -1.1212 eV
Dispersion Energy -3.6506 eV
Total Bonding Energy -641.1505 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018529
Orthogonalized Fragments: 0.00003150437964
SCF: 0.00003604940358

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 -97.87318863
quad-xy 13.19300434
quad-xz 10.84298893
quad-yy 89.40985649
quad-yz -33.42719679
quad-zz 8.46333214

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