GENERAL INFO
| Title: | /2_electrons/Heyrovsky_best_candidate TS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13491 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | H7Mo2O4S6 |
| Calculation type: | Transition state (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 | -77.3526 | eV |
| Kinetic Energy | 103.4553 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.2321 | eV |
| XC Energy | -85.5836 | eV |
| Solvation | -1.8249 | eV |
| Dispersion Energy | -0.5705 | eV |
| Total Bonding Energy | -106.1084 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000104396 |
| Orthogonalized Fragments: | 0.00027802131433 |
| SCF: | 0.00067106293674 |
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 |
|---|---|---|---|---|---|
| -0.54158656 | 2.28662398 | -0.91888406 | 9.69028243 | -3.89002290 | -9.14869587 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.331238 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.258 | 33.915 | 69.592 | 147.766 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 64.504 | 66.282 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 60.944 | 66.906 | |
| G (kJ.mol-1 // kcal.mol-1) | -10142.4 // -2424.1 |
Timing
| Factor | |
|---|---|
| Cpu | 7429.57 |
| System | 3117.52 |
| Elapsed | 10604.07 |
Report data
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