GENERAL INFO

Title: /FeS2 rev-frq-ts-6-5-Gp-Fe_0_5
Browse item: https://iochem.udg.edu:443/browse/handle/100/5666
Program: ADF 2019
Author: Santha Bhaskaran, Athul
Formula: C40H6Fe
Calculation type: Single point Quild (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: 5
Spin polarization: 4

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
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

Timing

Factor
Cpu 1412.34
System 8.64
Elapsed 1425.98

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -434.4253 eV
Kinetic Energy 313.5912 eV
Coulomb (Steric+OrbInt) Energy 127.4832 eV
XC Energy -380.0338 eV
Solvation -0.0628 eV
Dispersion Energy -1.4602 eV
Total Bonding Energy -374.9077 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009505
Orthogonalized Fragments: 0.00039847602946
SCF: 0.00060705562641

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
-5.40465421 -5.49120830 -0.86354696 1.36818848 -0.46685287 4.03646573

S**2

exact expectation value
Total S2 (S squared) 6.00000 6.24514

Timing

Factor
Cpu 1280.91
System 7.80
Elapsed 1293.59


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