Title: /Bodsep_porphyrins bodsep_mn2_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1438
Program: ADF 2017
Author: Swart, Marcel
Formula: C20H12MnN4
Calculation type: Single point (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) 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 -249.9143 eV
Kinetic Energy 231.4777 eV
Coulomb (Steric+OrbInt) Energy 5.2684 eV
XC Energy -254.1802 eV
Solvation -0.2608 eV
Dispersion Energy -0.7722 eV
Total Bonding Energy -268.3813 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007228
Orthogonalized Fragments: 0.00006030190854
SCF: 0.00004464094840

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 14.17986063
quad-xy -0.14375505
quad-xz 0.10754630
quad-yy 10.84382680
quad-yz 0.06831525
quad-zz -25.02368743


exact expectation value
Total S2 (S squared) 0.75000 1.82213


Cpu 5194.95
System 31.61
Elapsed 5230.58

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