Title: | sp_s12g_1Sc_A |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1638 |
Program: | ADF |
Author: | Swart, Marcel |
Formula: | C20H32CuF9N4O11ScS4 |
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 | -435.0024 | eV |
Kinetic Energy | 360.8825 | eV |
Coulomb (Steric+OrbInt) Energy | 60.6529 | eV |
XC Energy | -449.6563 | eV |
Solvation | -3.3056 | eV |
Dispersion Energy | -3.2456 | eV |
Total Bonding Energy | -469.6745 | eV |
Sum-of-Fragments: | 0.00000000023418 |
Orthogonalized Fragments: | 0.00094308445364 |
SCF: | 0.00057429391024 |
quad-xx | 93.58914902 |
quad-xy | 32.10062460 |
quad-xz | 14.71354086 |
quad-yy | -13.38974320 |
quad-yz | -10.90436507 |
quad-zz | -80.19940582 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 12628.88 |
System | 112.94 |
Elapsed | 12752.69 |