Title: | /Tungsten/W5O16_1H W5O16_1H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28670 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | HO16W5 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -1 |
Multiplicity: | 1 |
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 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -161.6525 | eV |
Kinetic Energy | 166.8569 | eV |
Coulomb (Steric+OrbInt) Energy | -36.0226 | eV |
XC Energy | -153.4157 | eV |
Solvation | -2.0140 | eV |
Total Bonding Energy | -186.2477 | eV |
Sum-of-Fragments: | 0.00000000026668 |
Orthogonalized Fragments: | 0.00021865136545 |
SCF: | 0.00019709653690 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
11.88840076 | 0.06607470 | -0.65654497 | -8.95176929 | 2.32921606 | -2.93663147 |
Zero-point | 1.717995 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.067 | 36.955 | 91.953 | 175.974 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 54.111 | 55.888 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 83.510 | 89.472 | |
G (kJ.mol-1 // kcal.mol-1) | -17953.4 // -4291 |
Factor | |
---|---|
Cpu | 8432.45 |
System | 632.47 |
Elapsed | 9443.44 |