GENERAL INFO
| Title: | /Protonations_for_2e_reduced_Mo2O2S2_complex/First_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-1H(Mo-H) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96633 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | C20H23Mo2N6O4S4 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
Solvation input
| 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: | 1758.94512109 | |
| COSMO surface volume: | 4401.14417185 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -340.247742 | eV |
| Kinetic Energy | 398.197413 | eV |
| Coulomb (Steric+OrbInt) Energy | -81.246874 | eV |
| XC Energy | -385.890984 | eV |
| Solvation | -3.310512 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -412.498692 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000092925 |
| Orthogonalized Fragments: | 0.00018275554252 |
| SCF: | 0.00049027097327 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.92961026 | -19.08938411 | -22.17155198 | 29.257175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 429.91921180 | -98.24466290 | -146.80129985 | -125.26647213 | -619.21420424 | -304.65273967 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.224192 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.663874 | 38.347112 | 140.217022 | 224.228008 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 280.048910 | 281.826368 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 132.498654 | 138.459995 | |
| G (kJ.mol-1 // kcal.mol-1) | -38898.1 // -9296.9 |
Timing
| Factor | |
|---|---|
| Cpu | 18444.92473500 |
| System | 181.42333800 |
| Elapsed | 18861.88679290 |
Input file
Report data
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