GENERAL INFO
| Title: | H2O_B3LYP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26248 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H2O |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2V) |
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 | -6.7058 | eV |
| Kinetic Energy | 15.1426 | eV |
| Coulomb (Steric+OrbInt) Energy | -9.2571 | eV |
| XC Energy | -16.1260 | eV |
| Solvation | -0.3177 | eV |
| Dispersion Energy | -0.0002 | eV |
| Total Bonding Energy | -17.2641 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000001056 |
| Orthogonalized Fragments: | 0.00000231391356 |
| SCF: | 0.00000968815496 |
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 |
|---|---|---|---|---|---|
| 5.70894730 | 0.00000000 | -0.00000000 | 1.65319224 | 0.00000000 | -7.36213954 |
Timing
| Factor | |
|---|---|
| Cpu | 10.26 |
| System | 1.41 |
| Elapsed | 12.00 |
Report data
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