Title: /2V/V2_OH_Ens V2_OH_Ens
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6050
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 42 H 26 Cl 12 N 2 O 10 V 2
Calculation type: Geometry optimization (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 -572.3434 eV
Kinetic Energy 541.1413 eV
Coulomb (Steric+OrbInt) Energy -4.9958 eV
XC Energy -566.4056 eV
Solvation -1.5224 eV
Dispersion Energy -3.5619 eV
Total Bonding Energy -607.6878 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018354
Orthogonalized Fragments: 0.00003105231361
SCF: 0.00003368435301

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 -193.15594358
quad-xy 49.42823969
quad-xz -20.38625690
quad-yy 142.14637992
quad-yz 10.02842190
quad-zz 51.00956366


Report data Creative Commons License
This HTML file Creative Commons License