Title: | Complex_4_HS_b3lyp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1223 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 14 H 32 Fe 1 N 4 O 2 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( B3LYP == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 6 |
Spin polarization: | 5 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.05000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 26.50000 | |
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 | -216.2257 | eV |
Kinetic Energy | 325.2246 | eV |
Coulomb (Steric+OrbInt) Energy | -112.5375 | eV |
XC Energy | -330.6030 | eV |
Solvation | -2.2910 | eV |
Dispersion Energy | -2.4566 | eV |
Total Bonding Energy | -338.8890 | eV |
Sum-of-Fragments: | 0.00002492704266 |
Orthogonalized Fragments: | 0.00104648349250 |
SCF: | 0.00034688852709 |
quad-xx | 16.16899031 |
quad-xy | -2.50429761 |
quad-xz | 0.03450488 |
quad-yy | 12.55848265 |
quad-yz | 0.05695106 |
quad-zz | -28.72747296 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76430 |
Factor | |
---|---|
Cpu | 1268.82 |
System | 101.22 |
Elapsed | 1375.35 |