GENERAL INFO
| Title: | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_S-H)_transition_state |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96630 |
| 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: | 1808.84585289 | |
| COSMO surface volume: | 4443.22470753 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -328.646486 | eV |
| Kinetic Energy | 343.080296 | eV |
| Coulomb (Steric+OrbInt) Energy | -52.859470 | eV |
| XC Energy | -335.841078 | eV |
| Solvation | -1.319372 | eV |
| Dispersion Energy | -2.507089 | eV |
| Total Bonding Energy | -378.093206 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000103927 |
| Orthogonalized Fragments: | 0.00003594051896 |
| SCF: | 0.00005906010550 |
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 |
|---|---|---|---|
| 2.30955992 | 3.99708328 | -0.12917628 | 3.999170 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.00005344 | 104.01911981 | 65.80704076 | 111.99640713 | 134.46355352 | -111.99635370 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 11.361543 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.670149 | 38.491439 | 140.060145 | 224.221733 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 283.355609 | 285.133068 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 134.161554 | 140.122895 | |
| G (kJ.mol-1 // kcal.mol-1) | -35564.7 // -8500.2 |
Timing
| Factor | |
|---|---|
| Cpu | 36841.89047400 |
| System | 250.89968000 |
| Elapsed | 37860.70932984 |
Input file
Report data
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