GENERAL INFO
| Title: | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_Mo-H)_transition_state |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96629 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | C20H24Mo2N6O4S4 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| 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: | 1794.35459671 | |
| COSMO surface volume: | 4479.19703462 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -330.245755 | eV |
| Kinetic Energy | 348.515667 | eV |
| Coulomb (Steric+OrbInt) Energy | -56.601736 | eV |
| XC Energy | -336.593987 | eV |
| Solvation | -1.147913 | eV |
| Dispersion Energy | -4.948519 | eV |
| Total Bonding Energy | -381.022236 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000094597 |
| Orthogonalized Fragments: | 0.00017521921160 |
| SCF: | 0.00048087557980 |
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 |
|---|---|---|---|
| 1.70844280 | 4.68703253 | 1.32247871 | 4.870033 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.98183044 | 134.52424341 | 74.82862202 | 119.84368124 | 150.36941056 | -46.86185080 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.375237 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.670149 | 38.378488 | 147.602810 | 231.645172 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 284.439676 | 286.217135 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 136.389213 | 142.350555 | |
| G (kJ.mol-1 // kcal.mol-1) | -35852 // -8568.8 |
Timing
| Factor | |
|---|---|
| Cpu | 14042.58960700 |
| System | 117.63135100 |
| Elapsed | 14342.89156199 |
Input file
Report data
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