GENERAL INFO
| Title: | /PBE/W W05O19-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94710 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O19W5 |
| 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: | -8 |
| 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 | -156.6526 | eV |
| Kinetic Energy | 194.8625 | eV |
| Coulomb (Steric+OrbInt) Energy | 46.9806 | eV |
| XC Energy | -215.6003 | eV |
| Solvation | -96.4830 | eV |
| Total Bonding Energy | -226.8927 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029918 |
| Orthogonalized Fragments: | 0.00019976356764 |
| SCF: | 0.00016320918828 |
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 |
|---|---|---|---|
| -467.08834302 | -383.46422494 | -134.90459632 | 619.20560567 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2668.01022130 | -5140.23214203 | -1841.41434217 | -554.32344782 | -1492.60536421 | 3222.33366912 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.532659 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.183 | 37.303 | 108.438 | 192.925 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 52.035 | 53.813 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 95.133 | 101.094 | |
| G (kJ.mol-1 // kcal.mol-1) | -21904.8 // -5235.4 |
Timing
| Factor | |
|---|---|
| Cpu | 10098.46 |
| System | 356.48 |
| Elapsed | 10752.37 |
Report data
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