Title: | Complex_6_HS_b3lyp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1221 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 15 H 28 Fe 1 N 4 O 4 |
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) | 3.86000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 36.70000 | |
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 | -233.3869 | eV |
Kinetic Energy | 349.2689 | eV |
Coulomb (Steric+OrbInt) Energy | -114.3170 | eV |
XC Energy | -358.9786 | eV |
Solvation | -2.5767 | eV |
Dispersion Energy | -2.2311 | eV |
Total Bonding Energy | -362.2213 | eV |
Sum-of-Fragments: | 0.00002576298438 |
Orthogonalized Fragments: | 0.00129997161033 |
SCF: | 0.00038124349041 |
quad-xx | -12.65756297 |
quad-xy | 0.12784685 |
quad-xz | -1.88794613 |
quad-yy | -10.03046181 |
quad-yz | -3.97032823 |
quad-zz | 22.68802478 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75976 |
Factor | |
---|---|
Cpu | 912.89 |
System | 42.85 |
Elapsed | 968.86 |