Title: | /Explicit_Counterions Hole-A,D-K4_PW11Co(H2O)O39 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304596 |
Program: | AMS 2021.106 |
Author: | Thompson, Jake |
Formula: | H2CoK4O40PW11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
Spin polarization: | 0 |
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: | 2038.23928203 | |
COSMO surface volume: | 6034.93986082 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -414.998994 | eV |
Kinetic Energy | 310.263413 | eV |
Coulomb (Steric+OrbInt) Energy | 35.586513 | eV |
XC Energy | -385.674911 | eV |
Solvation | -3.323682 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -458.147662 | eV |
Sum-of-Fragments: | 0.00000000061838 |
Orthogonalized Fragments: | 0.00056837477586 |
SCF: | 0.00018239403418 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
26.68518659 | 48.60405257 | 232.80006780 | 69.91377401 | -79.10021844 | -96.59896060 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 37173.52178300 |
System | 204.14644000 |
Elapsed | 38069.43679500 |