GENERAL INFO
| Title: | /2_electrons/Heyrovsky_best_candidate Reactant |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13492 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | H7Mo2O4S6 |
| 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: | -1 |
| 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 | -79.0902 | eV |
| Kinetic Energy | 103.5002 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.8901 | eV |
| XC Energy | -86.5750 | eV |
| Solvation | -2.0192 | eV |
| Dispersion Energy | -0.5523 | eV |
| Total Bonding Energy | -107.6266 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000104405 |
| Orthogonalized Fragments: | 0.00031327597848 |
| SCF: | 0.00072692508339 |
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 |
|---|---|---|---|---|---|
| -21.59530426 | -7.66024883 | 3.53856347 | 13.23228381 | 0.75890013 | 8.36302045 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.416541 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.258 | 33.884 | 72.678 | 150.820 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.746 | 68.523 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 61.710 | 67.672 | |
| G (kJ.mol-1 // kcal.mol-1) | -10283.3 // -2457.8 |
Timing
| Factor | |
|---|---|
| Cpu | 7969.83 |
| System | 2398.48 |
| Elapsed | 10422.35 |
Report data
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