GENERAL INFO
| Title: | /Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Reactants |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195295 |
| Program: | ADF 2018 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C6H16Mo2NO18P |
| Calculation type: | Geometry optimization (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: | -2 |
| 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 | -213.3984 | eV |
| Kinetic Energy | 143.0671 | eV |
| Coulomb (Steric+OrbInt) Energy | 46.0641 | eV |
| XC Energy | -247.1410 | eV |
| Solvation | -7.0945 | eV |
| Dispersion Energy | -2.1542 | eV |
| Total Bonding Energy | -280.6568 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018233 |
| Orthogonalized Fragments: | 0.00093638959169 |
| SCF: | 0.00149485736866 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.46248902 | -101.19756535 | -217.16579777 | 59.08335630 | -144.23512170 | -62.54584532 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.283172 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.141 | 36.717 | 145.824 | 227.682 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 189.961 | 191.739 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 129.005 | 134.967 | |
| G (kJ.mol-1 // kcal.mol-1) | -26558.6 // -6347.6 |
Timing
| Factor | |
|---|---|
| Cpu | 273183.10 |
| System | 3593.79 |
| Elapsed | 286233.35 |
Report data
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