Title: /Bodsep_porphyrins bodsep_pd3_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1432
Program: ADF 2017
Author: Swart, Marcel
Formula: C20H12N4Pd
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: 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 -245.5847 eV
Kinetic Energy 222.0467 eV
Coulomb (Steric+OrbInt) Energy 4.3614 eV
XC Energy -240.9028 eV
Solvation -0.2631 eV
Dispersion Energy -0.7992 eV
Total Bonding Energy -261.1417 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009059
Orthogonalized Fragments: 0.00005653073135
SCF: 0.00004600421613

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 14.67758051
quad-xy 3.67190279
quad-xz -0.00000005
quad-yy 14.67793364
quad-yz -0.00000004
quad-zz -29.35551415


exact expectation value
Total S2 (S squared) 2.00000 2.01119


Cpu 2450.26
System 7.50
Elapsed 2458.50

Report data Creative Commons License
This HTML file Creative Commons License