Title: | /uv bodsep_Cl_Os_monomer_DMF_-1_0 |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/4453 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12ClN4Os |
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) | 3.13000 | Å |
Dielectric Constant (EPSL) | 37.00000 | |
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 | -258.8683 | eV |
Kinetic Energy | 228.6172 | eV |
Coulomb (Steric+OrbInt) Energy | 21.3164 | eV |
XC Energy | -263.2297 | eV |
Solvation | -2.5655 | eV |
Dispersion Energy | -1.0505 | eV |
Total Bonding Energy | -275.7804 | eV |
Sum-of-Fragments: | 0.00000000022616 |
Orthogonalized Fragments: | 0.00026618083782 |
SCF: | 0.00045141913534 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-5.42594385 | 8.62892145 | -0.52252678 | 28.74148139 | -2.97438644 | -23.31553754 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | -0.00000 |
Factor | |
---|---|
Cpu | 1478.02 |
System | 55.00 |
Elapsed | 1541.18 |