Title: moss_c2_2_3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1615
Program: ADF 2019
Author: Swart, Marcel
Formula: C18H39FeN3O
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Hyperfine or Zeeman Interaction : == Not Default ==
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 2
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) 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 -244.7907 eV
Kinetic Energy 320.2507 eV
Coulomb (Steric+OrbInt) Energy -99.6537 eV
XC Energy -307.4834 eV
Solvation -6.5214 eV
Dispersion Energy -2.1070 eV
Total Bonding Energy -340.3055 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002713305
Orthogonalized Fragments: 0.00066342919713
SCF: 0.00050951880777

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 12.11226004
quad-xy -1.77356868
quad-xz -1.80514949
quad-yy 10.96466168
quad-yz -1.94926724
quad-zz -23.07692172


exact expectation value
Total S2 (S squared) 2.00000 2.05231


Cpu 1864.66
System 6.79
Elapsed 1871.61

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