GENERAL INFO
| Title: | /PBE/W W02O07-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94729 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O7W2 |
| 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 | -65.4091 | eV |
| Kinetic Energy | 72.6679 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.3788 | eV |
| XC Energy | -65.0601 | eV |
| Solvation | -1.2651 | eV |
| Total Bonding Energy | -82.4451 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000011274 |
| Orthogonalized Fragments: | 0.00009205515845 |
| SCF: | 0.00010134903989 |
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 |
|---|---|---|---|
| 1.13566452 | 1.53193974 | 1.87037729 | 2.67112045 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.77692081 | -18.52327105 | 14.88551632 | 18.60896019 | 12.68229681 | -7.83203938 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.085765 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.405 | 32.284 | 38.191 | 114.880 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 31.078 | 32.856 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 33.008 | 38.969 | |
| G (kJ.mol-1 // kcal.mol-1) | -7958.1 // -1902 |
Timing
| Factor | |
|---|---|
| Cpu | 926.41 |
| System | 163.06 |
| Elapsed | 1139.35 |
Report data
This HTML file
