GENERAL INFO
| Title: | /PBE/W W05O16-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94714 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O16W5 |
| 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: | 0 |
| 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 | -165.7174 | eV |
| Kinetic Energy | 163.6627 | eV |
| Coulomb (Steric+OrbInt) Energy | -32.2281 | eV |
| XC Energy | -149.2902 | eV |
| Solvation | -1.1100 | eV |
| Total Bonding Energy | -184.6830 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026691 |
| Orthogonalized Fragments: | 0.00020686810492 |
| SCF: | 0.00019309472175 |
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 |
|---|---|---|---|
| 0.35673018 | 0.66980913 | 7.50668162 | 7.54494331 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.86131272 | 0.25982672 | 1.32477580 | -24.82776212 | 7.21522811 | 28.68907484 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.979587 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.069 | 36.962 | 96.556 | 180.587 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 60.692 | 62.470 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 86.459 | 92.420 | |
| G (kJ.mol-1 // kcal.mol-1) | -17780.6 // -4249.7 |
Timing
| Factor | |
|---|---|
| Cpu | 11000.66 |
| System | 788.57 |
| Elapsed | 12287.01 |
Report data
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