GENERAL INFO
| Title: | /2_electrons/Tafel_mechanism/W2O2S8H2 BB3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13495 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | H2O2S8W2 |
| 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 |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -80.4733 | eV |
| Kinetic Energy | 75.1155 | eV |
| Coulomb (Steric+OrbInt) Energy | 3.8814 | eV |
| XC Energy | -80.9926 | eV |
| Solvation | -6.5170 | eV |
| Dispersion Energy | -0.3668 | eV |
| Total Bonding Energy | -89.3528 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000162945 |
| Orthogonalized Fragments: | 0.00004151877941 |
| SCF: | 0.00011667100567 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.94928715 | 11.10651168 | 10.67963623 | 12.90513424 | -0.59072759 | 17.04415291 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.961047 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.333 | 34.802 | 64.193 | 144.327 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 31.747 | 33.524 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 52.380 | 58.342 | |
| G (kJ.mol-1 // kcal.mol-1) | -8658.5 // -2069.4 |
Timing
| Factor | |
|---|---|
| Cpu | 6324.01 |
| System | 3015.56 |
| Elapsed | 9372.15 |
Report data
This HTML file
