Title: /Bodsep_porphyrins bodsep_ti1_s2c_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1426
Program: ADF 2017
Author: Swart, Marcel
Formula: C20H12N4Ti
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 -247.1115 eV
Kinetic Energy 229.2285 eV
Coulomb (Steric+OrbInt) Energy 3.6100 eV
XC Energy -251.6520 eV
Solvation -0.5179 eV
Dispersion Energy -0.7444 eV
Total Bonding Energy -267.1872 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006546
Orthogonalized Fragments: 0.00005857857897
SCF: 0.00004460972023

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 7.77590822
quad-xy -0.00000169
quad-xz -0.00000005
quad-yy 7.77577540
quad-yz -0.00000003
quad-zz -15.55168361


exact expectation value
Total S2 (S squared) 0.00000 1.87500


Cpu 993.16
System 4.44
Elapsed 998.42

Report data Creative Commons License
This HTML file Creative Commons License