Title: /Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4504
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12Cl2MoN4
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 1143.13
System 4.20
Elapsed 1153.66

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -256.4495 eV
Kinetic Energy 242.4363 eV
Coulomb (Steric+OrbInt) Energy -6.7798 eV
XC Energy -254.6437 eV
Solvation -0.5926 eV
Dispersion Energy -1.0471 eV
Total Bonding Energy -277.0763 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000045322
Orthogonalized Fragments: 0.00026160537506
SCF: 0.00042085636214

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 33.24560828
quad-xy 1.02635685
quad-xz 0.64103247
quad-yy 24.21189744
quad-yz 0.59274561
quad-zz -57.45750571


exact expectation value
Total S2 (S squared) 2.00000 2.02472


Cpu 901.37
System 3.52
Elapsed 909.30

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