Title: | WD-PO4-BP86-LFC-OPT |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311809 |
Program: | AMS 2021.106 |
Author: | Malcolm, Daniel |
Formula: | O62P2W18 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
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: | 2242.99969968 | |
COSMO surface volume: | 7374.69754804 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -624.589077 | eV |
Kinetic Energy | 522.140777 | eV |
Coulomb (Steric+OrbInt) Energy | 31.852981 | eV |
XC Energy | -597.953230 | eV |
Solvation | -35.546278 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -704.094840 | eV |
X | Y | Z | Total |
---|---|---|---|
0.00000023 | 0.00000000 | 0.00000000 | 0.000000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
77.14092407 | 0.00000000 | 0.00000000 | 77.14094647 | 0.00000000 | -154.28187055 |
Factor | |
---|---|
Cpu | 3185.90331300 |
System | 79.87716400 |
Elapsed | 3320.02977800 |