Title: | Complex_14_HS_lda |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1186 |
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 ( VWN ) |
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 | -365.5411 | eV |
Kinetic Energy | 467.1488 | eV |
Coulomb (Steric+OrbInt) Energy | -123.6550 | eV |
XC Energy | -460.0849 | eV |
Solvation | -5.1448 | eV |
Total Bonding Energy | -487.2770 | eV |
Sum-of-Fragments: | 0.00002653981666 |
Orthogonalized Fragments: | 0.00178011567918 |
SCF: | 0.00054400869485 |
quad-xx | 11.85050804 |
quad-xy | -0.04505935 |
quad-xz | -0.01684527 |
quad-yy | 12.63830826 |
quad-yz | 0.25183507 |
quad-zz | -24.48881630 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.02340 |
Factor | |
---|---|
Cpu | 333.06 |
System | 8.43 |
Elapsed | 342.59 |