Title: | WD-PO4-wB97x-OPT |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311803 |
Program: | AMS 2021.106 |
Author: | Malcolm, Daniel |
Formula: | O62P2W18 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT |
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: | 2172.86921540 | |
COSMO surface volume: | 7156.14158864 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -709.369877 | eV |
Kinetic Energy | 1033.974004 | eV |
Coulomb (Steric+OrbInt) Energy | -304.963851 | eV |
XC Energy | -1230.582701 | eV |
Solvation | -35.880978 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -1246.823400 | eV |
X | Y | Z | Total |
---|---|---|---|
0.00000030 | -0.00000000 | 0.00000000 | 0.000000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
77.97259544 | 0.00000000 | -0.00000000 | 77.97266366 | 0.00000000 | -155.94525909 |
Factor | |
---|---|
Cpu | 237751.84213000 |
System | 16359.33468400 |
Elapsed | 259153.92047715 |