Title: | Complex_12_IS_bp86 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1202 |
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 ( Becke88 Perdew86 ) | VWN |
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 | -272.7540 | eV |
Kinetic Energy | 269.2296 | eV |
Coulomb (Steric+OrbInt) Energy | -16.6700 | eV |
XC Energy | -306.7893 | eV |
Solvation | -6.3482 | eV |
Dispersion Energy | -3.1901 | eV |
Total Bonding Energy | -336.5221 | eV |
Sum-of-Fragments: | 0.00003283024191 |
Orthogonalized Fragments: | 0.00175049687966 |
SCF: | 0.00046705023692 |
quad-xx | 6.41564750 |
quad-xy | -6.02530520 |
quad-xz | -10.35266206 |
quad-yy | 1.31384746 |
quad-yz | 1.18428027 |
quad-zz | -7.72949496 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.01623 |
Factor | |
---|---|
Cpu | 134.37 |
System | 1.42 |
Elapsed | 136.77 |