Title: | Complex_5_HS_s12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1168 |
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 ( S12g-x PBEc ) | PW92 == Not Default == |
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 | -458.6504 | eV |
Kinetic Energy | 383.9902 | eV |
Coulomb (Steric+OrbInt) Energy | 70.8206 | eV |
XC Energy | -495.9733 | eV |
Solvation | -3.1157 | eV |
Dispersion Energy | -3.4254 | eV |
Total Bonding Energy | -506.3540 | eV |
Sum-of-Fragments: | 0.00010908240896 |
Orthogonalized Fragments: | 0.00287168745907 |
SCF: | 0.00121607978430 |
quad-xx | -4.25323433 |
quad-xy | -6.92201441 |
quad-xz | 2.82346700 |
quad-yy | 88.42981601 |
quad-yz | 10.44715359 |
quad-zz | -84.17658168 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75725 |
Factor | |
---|---|
Cpu | 9150.65 |
System | 23.43 |
Elapsed | 9182.22 |