Title: /uv bodsep_Mo_monomer_DMF_0_4
Browse item: https://iochem.udg.edu:443/browse/handle/100/4473
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12MoN4
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: 0
Multiplicity: 5
Spin polarization: 4

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 -247.8664 eV
Kinetic Energy 232.7349 eV
Coulomb (Steric+OrbInt) Energy -2.2459 eV
XC Energy -249.3942 eV
Solvation -0.5236 eV
Dispersion Energy -0.7452 eV
Total Bonding Energy -268.0404 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006108
Orthogonalized Fragments: 0.00024200426607
SCF: 0.00041306410073

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
34.53027870 6.64646708 2.35962082 -0.74492685 0.49881877 -33.78535184

S**2

exact expectation value
Total S2 (S squared) 6.00000 6.03299

Timing

Factor
Cpu 717.21
System 2.64
Elapsed 722.63


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