Title: | Complex_14_HS_pbe |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1173 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 21 H 48 Fe 1 N 10 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) | 2.76000 | 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 | -348.1681 | eV |
Kinetic Energy | 401.2719 | eV |
Coulomb (Steric+OrbInt) Energy | -88.0562 | eV |
XC Energy | -414.7544 | eV |
Solvation | -5.0719 | eV |
Dispersion Energy | -3.6374 | eV |
Total Bonding Energy | -458.4161 | eV |
Sum-of-Fragments: | 0.00002628646959 |
Orthogonalized Fragments: | 0.00179572317189 |
SCF: | 0.00056763717595 |
quad-xx | 14.82073854 |
quad-xy | 0.34595589 |
quad-xz | 0.04715427 |
quad-yy | 14.18786902 |
quad-yz | 0.07084191 |
quad-zz | -29.00860756 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.02927 |
Factor | |
---|---|
Cpu | 257.51 |
System | 9.60 |
Elapsed | 271.54 |