Title: /Bodsep_porphyrins bodsep_fe1_s2c_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1442
Program: ADF 2017
Author: Swart, Marcel
Formula: C20H12FeN4
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: 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) 2.76000
Dielectric Constant (EPSL) 37.50000
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 -250.5427 eV
Kinetic Energy 231.4683 eV
Coulomb (Steric+OrbInt) Energy 6.2362 eV
XC Energy -254.0884 eV
Solvation -0.2529 eV
Dispersion Energy -0.7783 eV
Total Bonding Energy -267.9578 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008789
Orthogonalized Fragments: 0.00006059639599
SCF: 0.00004420339393

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
13.77260024 0.36971909 0.16341358 13.77147124 -0.16345246 -27.54407148

S**2

exact expectation value
Total S2 (S squared) 0.00000 1.00536

Timing

Factor
Cpu 4580.86
System 21.69
Elapsed 4608.01


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