GENERAL INFO
| Title: | /Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-Products |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195299 |
| Program: | ADF 2018 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C6H12Mo2NO16P |
| 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 | -195.8793 | eV |
| Kinetic Energy | 126.0121 | eV |
| Coulomb (Steric+OrbInt) Energy | 49.3618 | eV |
| XC Energy | -221.2760 | eV |
| Solvation | -7.6784 | eV |
| Dispersion Energy | -1.9739 | eV |
| Total Bonding Energy | -251.4337 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016177 |
| Orthogonalized Fragments: | 0.00077257457866 |
| SCF: | 0.00126179680267 |
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 |
|---|---|---|---|---|---|
| -24.60386541 | -64.34052552 | -43.13136712 | -32.48750415 | -55.90695265 | 57.09136957 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.932559 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.962 | 36.145 | 121.428 | 202.535 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 155.066 | 156.843 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 107.869 | 113.830 | |
| G (kJ.mol-1 // kcal.mol-1) | -23853.6 // -5701.1 |
Timing
| Factor | |
|---|---|
| Cpu | 22061.66 |
| System | 287.42 |
| Elapsed | 22417.62 |
Report data
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