Title: | /uv bodsep_Cl_Rh_monomer_DMF_0_0 |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/4452 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12ClN4Rh |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
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 | -254.8964 | eV |
Kinetic Energy | 229.4223 | eV |
Coulomb (Steric+OrbInt) Energy | 8.7398 | eV |
XC Energy | -250.3071 | eV |
Solvation | -0.8761 | eV |
Dispersion Energy | -0.9457 | eV |
Total Bonding Energy | -268.8632 | eV |
Sum-of-Fragments: | 0.00000000029499 |
Orthogonalized Fragments: | 0.00025819015940 |
SCF: | 0.00041358940711 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
29.56216467 | -19.77172002 | 2.65871911 | 18.96860188 | -2.20225167 | -48.53076656 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 1506.23 |
System | 57.78 |
Elapsed | 1919.00 |