Title: | /single_point_recalculations_Eel/T125 Mo09O38-14H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96693 |
Program: | ADF 2019 |
Author: | Junkers, Laura S. |
Formula: | H14Mo9O38 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Charge: | -8 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.96300 | Å |
Dielectric Constant (EPSL) | 49.70000 | |
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 | -281.3973 | eV |
Kinetic Energy | 380.9665 | eV |
Coulomb (Steric+OrbInt) Energy | -113.5495 | eV |
XC Energy | -369.1513 | eV |
Solvation | -72.5232 | eV |
Total Bonding Energy | -455.6548 | eV |
Sum-of-Fragments: | 0.00000000079074 |
Orthogonalized Fragments: | 0.00034374109110 |
SCF: | 0.00020202666478 |
X | Y | Z | Total |
---|---|---|---|
115.94114976 | -147.85805627 | -112.13439668 | 218.81151234 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
191.29473411 | 449.70832078 | 214.66225430 | -439.93920291 | -401.71989185 | 248.64446880 |
Factor | |
---|---|
Cpu | 1842.16 |
System | 5.60 |
Elapsed | 1861.94 |