Title: /Bodsep_porphyrins bodsep_ru1_s2c_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1430
Program: ADF 2017
Author: Swart, Marcel
Formula: C20H12N4Ru
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: 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 -249.6845 eV
Kinetic Energy 228.2405 eV
Coulomb (Steric+OrbInt) Energy 3.8514 eV
XC Energy -248.3535 eV
Solvation -0.2439 eV
Dispersion Energy -0.8117 eV
Total Bonding Energy -267.0017 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008950
Orthogonalized Fragments: 0.00005940656577
SCF: 0.00004676874037

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 8.71598598
quad-xy 0.00001166
quad-xz -0.34116675
quad-yy 18.28266208
quad-yz -0.00011587
quad-zz -26.99864806


exact expectation value
Total S2 (S squared) 0.00000 0.99903


Cpu 4603.76
System 142.75
Elapsed 4749.45

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