Title: | Complex_1_HS_s12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1172 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 31 H 49 Fe 1 N 5 O 1 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 5 |
Spin polarization: | 4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.94000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 8.90000 | |
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 | -384.3562 | eV |
Kinetic Energy | 425.8467 | eV |
Coulomb (Steric+OrbInt) Energy | -85.1439 | eV |
XC Energy | -464.3052 | eV |
Solvation | -4.6811 | eV |
Dispersion Energy | -2.6140 | eV |
Total Bonding Energy | -515.2537 | eV |
Sum-of-Fragments: | 0.00002626930511 |
Orthogonalized Fragments: | 0.00276775123866 |
SCF: | 0.00068291367201 |
quad-xx | 29.74125834 |
quad-xy | 18.53534634 |
quad-xz | 0.82166754 |
quad-yy | -6.67647335 |
quad-yz | 0.18745648 |
quad-zz | -23.06478498 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.14047 |
Factor | |
---|---|
Cpu | 2040.74 |
System | 19.63 |
Elapsed | 2066.73 |