Title: | Ru_NAMI_Me_DMFA_1c |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228163 |
Program: | ADF 2019 |
Author: | Novotny, Jan |
Formula: | C8H13Cl4NORuS |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBE0 == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Hyperfine or Zeeman Interaction : | == Not Default == |
Charge: | -1 |
Multiplicity: | 2 |
Spin polarization: | 1 |
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-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -130.7242 | eV |
Kinetic Energy | 195.4179 | eV |
Coulomb (Steric+OrbInt) Energy | -63.3182 | eV |
XC Energy | -200.7086 | eV |
Solvation | -2.9459 | eV |
Total Bonding Energy | -202.2790 | eV |
Sum-of-Fragments: | 0.00000005049408 |
Orthogonalized Fragments: | 0.00070004576297 |
SCF: | 0.00047382514022 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
115.24031258 | -318.99811906 | -96.58418216 | -379.15059899 | -155.97683102 | 263.91028642 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.75476 |
Factor | |
---|---|
Cpu | 627.51 |
System | 5.23 |
Elapsed | 633.22 |