GENERAL INFO
| Title: | /PBE/W W05O17-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94712 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO17W5 |
| 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: | -3 |
| 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 | -159.0399 | eV |
| Kinetic Energy | 183.5142 | eV |
| Coulomb (Steric+OrbInt) Energy | -40.4030 | eV |
| XC Energy | -173.1808 | eV |
| Solvation | -13.4522 | eV |
| Total Bonding Energy | -202.5618 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000027722 |
| Orthogonalized Fragments: | 0.00024502450563 |
| SCF: | 0.00021364276977 |
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 |
|---|---|---|---|
| -2.01383854 | -54.09270427 | -66.04529290 | 85.39354142 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 198.69670374 | -14.75012968 | -10.13384705 | -37.57185883 | -279.00596303 | -161.12484492 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.759015 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.107 | 37.398 | 92.798 | 177.303 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 54.973 | 56.750 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 83.454 | 89.416 | |
| G (kJ.mol-1 // kcal.mol-1) | -19525.5 // -4666.7 |
Timing
| Factor | |
|---|---|
| Cpu | 3747.87 |
| System | 381.21 |
| Elapsed | 4273.76 |
Report data
This HTML file
