Title: | /single_point_recalculations_Eel/T125 Mo03O14-6H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96739 |
Program: | ADF 2019 |
Author: | Junkers, Laura S. |
Formula: | H6Mo3O14 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Charge: | -4 |
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 | -95.7891 | eV |
Kinetic Energy | 142.8225 | eV |
Coulomb (Steric+OrbInt) Energy | -48.8871 | eV |
XC Energy | -143.1159 | eV |
Solvation | -25.8509 | eV |
Total Bonding Energy | -170.8204 | eV |
Sum-of-Fragments: | 0.00000000027756 |
Orthogonalized Fragments: | 0.00010666452607 |
SCF: | 0.00007829250366 |
X | Y | Z | Total |
---|---|---|---|
-62.44297310 | 117.93984598 | 52.37411206 | 143.35961696 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
154.47252984 | 422.32035460 | 162.86981201 | -415.07717523 | -349.92113584 | 260.60464540 |
Factor | |
---|---|
Cpu | 211.82 |
System | 1.69 |
Elapsed | 216.17 |