Title: | Complex_1_HS_bp86 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1213 |
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 ( Becke88 Perdew86 ) | VWN |
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 | -385.6279 | eV |
Kinetic Energy | 422.0014 | eV |
Coulomb (Steric+OrbInt) Energy | -71.4944 | eV |
XC Energy | -458.6287 | eV |
Solvation | -5.0341 | eV |
Dispersion Energy | -4.3401 | eV |
Total Bonding Energy | -503.1238 | eV |
Sum-of-Fragments: | 0.00003687596526 |
Orthogonalized Fragments: | 0.00279426890795 |
SCF: | 0.00062635886297 |
quad-xx | 24.62770855 |
quad-xy | 12.80465931 |
quad-xz | -1.89272605 |
quad-yy | -4.02485100 |
quad-yz | 1.37924171 |
quad-zz | -20.60285754 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.07603 |
Factor | |
---|---|
Cpu | 175.46 |
System | 4.80 |
Elapsed | 181.56 |