Title: /dicopper diCu_D_frq
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3551
Program: ADF 2019
Author: Swart, Marcel
Formula: C36H36Cu2N10O2
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(I)
Temperature 298.150000 K
Pressure 1.000000 atm


Atomic coordinates [Å]


Charge: 2
Multiplicity: 1
Spin polarization: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000
Dielectric Constant (EPSL) 32.60000
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 -483.2576 eV
Kinetic Energy 481.6938 eV
Coulomb (Steric+OrbInt) Energy -42.2404 eV
XC Energy -501.4389 eV
Solvation -4.8395 eV
Dispersion Energy -2.9154 eV
Total Bonding Energy -552.9981 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016691
Orthogonalized Fragments: 0.00051079811520
SCF: 0.00076233397800

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins