Title: | Complex_6_HS_lda |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1194 |
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 ( VWN ) |
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 | -240.0652 | eV |
Kinetic Energy | 320.2767 | eV |
Coulomb (Steric+OrbInt) Energy | -89.4528 | eV |
XC Energy | -322.6109 | eV |
Solvation | -2.4862 | eV |
Total Bonding Energy | -334.3383 | eV |
Sum-of-Fragments: | 0.00002680926983 |
Orthogonalized Fragments: | 0.00128146295396 |
SCF: | 0.00036183586690 |
quad-xx | -12.35509427 |
quad-xy | 1.06201103 |
quad-xz | -1.59059359 |
quad-yy | -9.82768902 |
quad-yz | -3.82198201 |
quad-zz | 22.18278329 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75687 |
Factor | |
---|---|
Cpu | 430.71 |
System | 5.34 |
Elapsed | 437.73 |