Title: | sp_s12g_4Sc_A |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1630 |
Program: | ADF |
Author: | Swart, Marcel |
Formula: | C19H29CuF9N5O13ScS4 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.94000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 8.90000 | |
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 | -447.0030 | eV |
Kinetic Energy | 352.5372 | eV |
Coulomb (Steric+OrbInt) Energy | 82.8279 | eV |
XC Energy | -450.0896 | eV |
Solvation | -3.5768 | eV |
Dispersion Energy | -3.2662 | eV |
Total Bonding Energy | -468.5706 | eV |
Sum-of-Fragments: | 0.00000000024279 |
Orthogonalized Fragments: | 0.00095177075325 |
SCF: | 0.00056960684770 |
quad-xx | 28.70934407 |
quad-xy | 80.78957627 |
quad-xz | 5.49783831 |
quad-yy | 22.11677970 |
quad-yz | 0.31553638 |
quad-zz | -50.82612377 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 19290.38 |
System | 180.47 |
Elapsed | 19483.15 |