Title: /Method_validation_structures opt_Cl_Rh_porph_DMF_0_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4498
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12ClN4Rh
Calculation type: Single point Quild (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 0
Multiplicity: 3
Spin polarization: 2

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


Cpu 1248.63
System 5.13
Elapsed 1259.79

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -252.1925 eV
Kinetic Energy 231.3154 eV
Coulomb (Steric+OrbInt) Energy 3.4653 eV
XC Energy -249.6224 eV
Solvation -0.7529 eV
Dispersion Energy -0.9306 eV
Total Bonding Energy -268.7177 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000029501
Orthogonalized Fragments: 0.00025975104336
SCF: 0.00040990857071

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)

Quadrupole Moment (Buckingham convention)

quad-xx 20.01962435
quad-xy 1.38044727
quad-xz -0.05777723
quad-yy 31.47864289
quad-yz -0.06024484
quad-zz -51.49826724


exact expectation value
Total S2 (S squared) 2.00000 2.00624


Cpu 853.68
System 3.11
Elapsed 861.14

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