Title: | Complex_13_IS_pbe |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1174 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 23 H 21 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 : | C(S) |
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 | -300.4972 | eV |
Kinetic Energy | 292.5586 | eV |
Coulomb (Steric+OrbInt) Energy | -17.2587 | eV |
XC Energy | -301.1336 | eV |
Solvation | -5.9622 | eV |
Dispersion Energy | -1.8689 | eV |
Total Bonding Energy | -334.1621 | eV |
Sum-of-Fragments: | 0.00002585314388 |
Orthogonalized Fragments: | 0.00255271171745 |
SCF: | 0.00062643610900 |
quad-xx | 19.93133785 |
quad-xy | -6.40128979 |
quad-xz | 0.00000000 |
quad-yy | -34.16657461 |
quad-yz | 0.00000000 |
quad-zz | 14.23523676 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.01636 |
Factor | |
---|---|
Cpu | 71.16 |
System | 3.65 |
Elapsed | 75.99 |