Title: /Bodsep_porphyrins bodsep_pda_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1431
Program: ADF 2017
Author: Swart, Marcel
Formula: C20H12N4
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: -2
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 -230.3394 eV
Kinetic Energy 221.5967 eV
Coulomb (Steric+OrbInt) Energy 6.9618 eV
XC Energy -253.3955 eV
Solvation -8.8066 eV
Dispersion Energy -0.6312 eV
Total Bonding Energy -264.6140 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002040
Orthogonalized Fragments: 0.00005108598426
SCF: 0.00004300817083

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 -2.97234323
quad-xy -0.00003000
quad-xz 0.00000005
quad-yy -2.97246672
quad-yz 0.00000002
quad-zz 5.94480995


exact expectation value
Total S2 (S squared) 0.00000 -0.00000


Cpu 822.53
System 11.31
Elapsed 833.80

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