Title: /Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4501
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H14ClCrN4O
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: 2
Spin polarization: 1

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 1242.94
System 12.39
Elapsed 1284.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -258.7831 eV
Kinetic Energy 252.5627 eV
Coulomb (Steric+OrbInt) Energy -15.3190 eV
XC Energy -264.4781 eV
Solvation -0.7787 eV
Dispersion Energy -1.0752 eV
Total Bonding Energy -287.8713 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025660
Orthogonalized Fragments: 0.00027229728087
SCF: 0.00042945087194

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 16.65388014
quad-xy 0.99080312
quad-xz -2.26974722
quad-yy 16.59479863
quad-yz 4.89142114
quad-zz -33.24867876


exact expectation value
Total S2 (S squared) 0.75000 1.75768


Cpu 890.71
System 9.45
Elapsed 925.60

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