Title: | Complex_3_HS_s12h |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1156 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 21 H 43 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: | -1 |
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 | -340.8580 | eV |
Kinetic Energy | 507.6807 | eV |
Coulomb (Steric+OrbInt) Energy | -162.2948 | eV |
XC Energy | -551.8487 | eV |
Solvation | -2.6232 | eV |
Dispersion Energy | -2.1964 | eV |
Total Bonding Energy | -552.1404 | eV |
Sum-of-Fragments: | 0.00002636818037 |
Orthogonalized Fragments: | 0.00187942443427 |
SCF: | 0.00050048282310 |
quad-xx | -46.46126413 |
quad-xy | 0.41240150 |
quad-xz | 12.78653696 |
quad-yy | 38.04465049 |
quad-yz | -26.75329267 |
quad-zz | 8.41661365 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76039 |
Factor | |
---|---|
Cpu | 2436.54 |
System | 88.76 |
Elapsed | 2532.15 |