Title: | Complex_5_HS_lda |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1195 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 18 H 34 F 12 Fe 1 N 4 O 14 Sc 1 S 4 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( VWN ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 6 |
Spin polarization: | 5 |
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 | -484.8418 | eV |
Kinetic Energy | 493.0578 | eV |
Coulomb (Steric+OrbInt) Energy | 2.8139 | eV |
XC Energy | -551.1124 | eV |
Solvation | -2.9667 | eV |
Total Bonding Energy | -543.0493 | eV |
Sum-of-Fragments: | 0.00011786760438 |
Orthogonalized Fragments: | 0.00290525424633 |
SCF: | 0.00115834714768 |
quad-xx | 2.50502232 |
quad-xy | 12.26139689 |
quad-xz | -0.48442383 |
quad-yy | 74.35124456 |
quad-yz | 18.48490505 |
quad-zz | -76.85626689 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75661 |
Factor | |
---|---|
Cpu | 608.51 |
System | 16.24 |
Elapsed | 626.16 |