Title: /Method_validation_structures opt_Cl_Rh_porph_DMF_0_0
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4499
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: 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


Cpu 869.35
System 3.28
Elapsed 877.13

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -254.2879 eV
Kinetic Energy 230.9817 eV
Coulomb (Steric+OrbInt) Energy 5.9579 eV
XC Energy -250.7310 eV
Solvation -0.4656 eV
Dispersion Energy -0.9501 eV
Total Bonding Energy -269.4950 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000029508
Orthogonalized Fragments: 0.00025996358808
SCF: 0.00041173887250

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 18.77363304
quad-xy 0.00066717
quad-xz -0.04898863
quad-yy 18.77557850
quad-yz -0.04014458
quad-zz -37.54921153


exact expectation value
Total S2 (S squared) 0.00000 0.00000


Cpu 706.08
System 2.88
Elapsed 711.71

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