GENERAL INFO
| Title: | H2O_BLYP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26214 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H2O |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 LYP ) | Exchange only == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2V) |
| 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 | -6.6539 | eV |
| Kinetic Energy | 11.8569 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.9504 | eV |
| XC Energy | -11.8800 | eV |
| Solvation | -0.3068 | eV |
| Total Bonding Energy | -13.9343 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000001111 |
| Orthogonalized Fragments: | 0.00000197084375 |
| SCF: | 0.00000895424971 |
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 |
|---|---|---|---|---|---|
| 5.63091291 | 0.00000000 | 0.00000000 | 1.60627855 | 0.00000000 | -7.23719146 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.549341 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 34.608 | 10.587 | 0.009 | 45.204 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 12.670 | 14.448 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 0.060 | 6.021 | |
| G (kJ.mol-1 // kcal.mol-1) | -1337.9 // -319.8 |
Timing
| Factor | |
|---|---|
| Cpu | 10.49 |
| System | 2.90 |
| Elapsed | 14.01 |
Report data
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