Title: | Complex_12_IS_s12h |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1149 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 19 H 33 Fe 1 N 5 O 1 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12h == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 3 |
Spin polarization: | 2 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
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 | -283.8855 | eV |
Kinetic Energy | 387.7726 | eV |
Coulomb (Steric+OrbInt) Energy | -105.6128 | eV |
XC Energy | -408.4679 | eV |
Solvation | -6.0280 | eV |
Dispersion Energy | -1.8509 | eV |
Total Bonding Energy | -418.0726 | eV |
Sum-of-Fragments: | 0.00002433320842 |
Orthogonalized Fragments: | 0.00186819713439 |
SCF: | 0.00055932633128 |
quad-xx | 6.00775647 |
quad-xy | -5.35016584 |
quad-xz | -10.57121866 |
quad-yy | 1.27443174 |
quad-yz | 0.34142641 |
quad-zz | -7.28218821 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.03915 |
Factor | |
---|---|
Cpu | 2754.16 |
System | 54.60 |
Elapsed | 2816.61 |