Title: /uv bodsep_uv_ncp_2dep_DMF
Browse item: https://iochem.udg.edu:443/browse/handle/100/4446
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12N4
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

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) 3.13000
Dielectric Constant (EPSL) 37.00000
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 -230.4214 eV
Kinetic Energy 223.8642 eV
Coulomb (Steric+OrbInt) Energy 8.0534 eV
XC Energy -253.0381 eV
Solvation -9.5047 eV
Dispersion Energy -0.6359 eV
Total Bonding Energy -261.6824 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002034
Orthogonalized Fragments: 0.00021988735670
SCF: 0.00038817244667

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.57884214 11.69169998 -3.95710989 14.10948786 -14.31208440 -5.53064572

S**2

exact expectation value
Total S2 (S squared) 0.00000 0.00000

Timing

Factor
Cpu 560.54
System 2.36
Elapsed 565.58


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