GENERAL INFO
| Title: | /Water H3O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69170 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O |
| 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: | 1 |
| 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 | -10.2801 | eV |
| Kinetic Energy | 7.3489 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.8990 | eV |
| XC Energy | -7.8766 | eV |
| Solvation | -3.9479 | eV |
| Total Bonding Energy | -12.8567 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000001124 |
| Orthogonalized Fragments: | 0.00000333633145 |
| SCF: | 0.00001506980030 |
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 |
|---|---|---|---|---|---|
| -4.49161780 | 6.95553592 | 2.57079332 | 9.65406976 | 1.85381192 | -5.16245196 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.907841 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 34.771 | 13.483 | 0.157 | 48.410 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 20.974 | 22.751 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 0.616 | 6.578 | |
| G (kJ.mol-1 // kcal.mol-1) | -1203.2 // -287.6 |
Timing
| Factor | |
|---|---|
| Cpu | 27.42 |
| System | 9.39 |
| Elapsed | 38.49 |
Report data
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