Title: | /single_point_recalculations_Eel/T75 Mo01O04-1H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96830 |
Program: | ADF 2019 |
Author: | Junkers, Laura S. |
Formula: | HMoO4 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Charge: | -1 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93900 | Å |
Dielectric Constant (EPSL) | 62.59000 | |
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 | -25.8612 | eV |
Kinetic Energy | 40.8383 | eV |
Coulomb (Steric+OrbInt) Energy | -22.8789 | eV |
XC Energy | -36.9935 | eV |
Solvation | -2.7205 | eV |
Total Bonding Energy | -47.6158 | eV |
Sum-of-Fragments: | 0.00000000008436 |
Orthogonalized Fragments: | 0.00004271338225 |
SCF: | 0.00002396754590 |
X | Y | Z | Total |
---|---|---|---|
1.92578835 | -2.86464898 | -13.69411742 | 14.12245469 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
17.86951950 | 8.86267990 | 4.39580207 | 15.26606570 | -11.00379411 | -33.13558520 |
Factor | |
---|---|
Cpu | 17.10 |
System | 0.57 |
Elapsed | 18.12 |