Title: | /Bodsep_porphyrins bodsep_co4_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1447 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C20H12CoN4 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 4 |
Spin polarization: | 3 |
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 | -246.0966 | eV |
Kinetic Energy | 228.5195 | eV |
Coulomb (Steric+OrbInt) Energy | 5.7838 | eV |
XC Energy | -253.9473 | eV |
Solvation | -0.2650 | eV |
Dispersion Energy | -0.7629 | eV |
Total Bonding Energy | -266.7685 | eV |
Sum-of-Fragments: | 0.00000000019816 |
Orthogonalized Fragments: | 0.00005759257716 |
SCF: | 0.00004445392246 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
12.16882132 | -0.00000546 | -0.00000002 | 12.16862278 | 0.00000001 | -24.33744411 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 3.75000 | 3.78103 |
Factor | |
---|---|
Cpu | 977.64 |
System | 52.01 |
Elapsed | 1030.25 |