Title: | /Bodsep_porphyrins bodsep_fe5_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1440 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C20H12FeN4 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 5 |
Spin polarization: | 4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
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 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -245.5978 | eV |
Kinetic Energy | 230.1871 | eV |
Coulomb (Steric+OrbInt) Energy | 3.0166 | eV |
XC Energy | -254.7532 | eV |
Solvation | -0.2453 | eV |
Dispersion Energy | -0.7756 | eV |
Total Bonding Energy | -268.1682 | eV |
Sum-of-Fragments: | 0.00000000008775 |
Orthogonalized Fragments: | 0.00005728973847 |
SCF: | 0.00004454599792 |
quad-xx | 14.66360597 |
quad-xy | -0.00001180 |
quad-xz | -0.00000002 |
quad-yy | 14.66340788 |
quad-yz | 0.00000007 |
quad-zz | -29.32701385 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.02399 |
Factor | |
---|---|
Cpu | 1079.61 |
System | 3.49 |
Elapsed | 1083.88 |