Title: | WD-PO4-PBE0-SFC-OPT |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311807 |
Program: | AMS 2021.106 |
Author: | Malcolm, Daniel |
Formula: | O62P2W18 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBE0 == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | D(3H) |
Charge: | -6 |
Multiplicity: | 1 |
Solvent name: | Water | |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Dielectric Constant (EPSL) | 78.39000 | |
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 | |
COSMO surface area: | 2178.80050288 | |
COSMO surface volume: | 7161.38819921 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -707.478680 | eV |
Kinetic Energy | 838.957671 | eV |
Coulomb (Steric+OrbInt) Energy | -132.824132 | eV |
XC Energy | -896.713641 | eV |
Solvation | -36.058723 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -934.117514 | eV |
X | Y | Z | Total |
---|---|---|---|
0.00000023 | -0.00000000 | -0.00000000 | 0.000000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
74.77573165 | -0.00000000 | -0.00000000 | 74.77576348 | 0.00000000 | -149.55149513 |
Factor | |
---|---|
Cpu | 85921.62426300 |
System | 1927.43649400 |
Elapsed | 94081.13491297 |