GENERAL INFO
| Title: | /Tungsten/W12O42_2H W12O42_2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28689 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H2O42W12 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -10 |
| 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 | -393.4830 | eV |
| Kinetic Energy | 442.1748 | eV |
| Coulomb (Steric+OrbInt) Energy | 12.5635 | eV |
| XC Energy | -448.3687 | eV |
| Solvation | -115.7301 | eV |
| Total Bonding Energy | -502.8435 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000068168 |
| Orthogonalized Fragments: | 0.00049621086616 |
| SCF: | 0.00037900493650 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -1310.69466776 |
| quad-xy | -11136.87088290 |
| quad-xz | -5877.17717333 |
| quad-yy | -3950.30362403 |
| quad-yz | -6521.13664274 |
| quad-zz | 5260.99829178 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.304113 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.736 | 42.220 | 254.133 | 346.089 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 139.684 | 141.462 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 231.606 | 237.568 | |
| G (kJ.mol-1 // kcal.mol-1) | -48354.4 // -11557 |
Timing
| Factor | |
|---|---|
| Cpu | 43915.11 |
| System | 1695.34 |
| Elapsed | 46583.46 |
Report data
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