Title: | Complex_1_HS_pbe |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1185 |
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 ( PBEc PBEx ) | 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 | -385.2987 | eV |
Kinetic Energy | 453.2192 | eV |
Coulomb (Steric+OrbInt) Energy | -111.3924 | eV |
XC Energy | -460.1926 | eV |
Solvation | -4.7399 | eV |
Dispersion Energy | -3.6556 | eV |
Total Bonding Energy | -512.0599 | eV |
Sum-of-Fragments: | 0.00002642879622 |
Orthogonalized Fragments: | 0.00272240846907 |
SCF: | 0.00062209914144 |
quad-xx | 29.43637476 |
quad-xy | -12.63351616 |
quad-xz | -2.38591076 |
quad-yy | -8.23699970 |
quad-yz | -5.04703972 |
quad-zz | -21.19937507 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.07806 |
Factor | |
---|---|
Cpu | 330.01 |
System | 14.99 |
Elapsed | 347.64 |