Title: | Complex_2_HS_s12h |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1157 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 21 H 42 Fe 1 N 7 O 4 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12h == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -2 |
Multiplicity: | 6 |
Spin polarization: | 5 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.33000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 38.85000 | |
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 | -338.2089 | eV |
Kinetic Energy | 509.0184 | eV |
Coulomb (Steric+OrbInt) Energy | -157.1412 | eV |
XC Energy | -554.5705 | eV |
Solvation | -7.2922 | eV |
Dispersion Energy | -2.1945 | eV |
Total Bonding Energy | -550.3889 | eV |
Sum-of-Fragments: | 0.00002635011167 |
Orthogonalized Fragments: | 0.00185488683052 |
SCF: | 0.00051759872137 |
quad-xx | -48.31662944 |
quad-xy | -10.56744145 |
quad-xz | -13.59739255 |
quad-yy | 30.60195166 |
quad-yz | 36.22894373 |
quad-zz | 17.71467777 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76537 |
Factor | |
---|---|
Cpu | 3998.67 |
System | 87.54 |
Elapsed | 4103.94 |