GENERAL INFO
| Title: | /Minima_Calculations/W05O17H1_intsemicircle W05O17H1_intsemicircle |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59109 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HO17W5 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| 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 | -156.0097 | eV |
| Kinetic Energy | 185.2810 | eV |
| Coulomb (Steric+OrbInt) Energy | -46.5112 | eV |
| XC Energy | -171.9022 | eV |
| Solvation | -13.0478 | eV |
| Total Bonding Energy | -202.1900 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000027670 |
| Orthogonalized Fragments: | 0.00021844096889 |
| SCF: | 0.00020850185256 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 191.29049006 | -407.53829804 | -737.64832898 | 281.05760230 | -562.88107915 | -472.34809235 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.706025 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.107 | 38.197 | 86.636 | 171.940 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 52.730 | 54.507 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 77.836 | 83.797 | |
| G (kJ.mol-1 // kcal.mol-1) | -19492.3 // -4658.8 |
Timing
| Factor | |
|---|---|
| Cpu | 15788.41 |
| System | 70.02 |
| Elapsed | 15948.97 |
Report data
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