GENERAL INFO
| Title: | ReO4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95008 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O4Re |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | T(D) |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Solvent name: | Water | |
| 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 | |
| COSMO surface area: | 376.67458027 | |
| COSMO surface volume: | 582.87993106 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -32.538898 | eV |
| Kinetic Energy | 39.359243 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.667935 | eV |
| XC Energy | -37.628440 | eV |
| Solvation | -2.397624 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -43.873653 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005909 |
| Orthogonalized Fragments: | 0.00004181585458 |
| SCF: | 0.00003310814218 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000000 | -0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000000 | -0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 41.30258100 |
| System | 2.44415200 |
| Elapsed | 46.66750717 |
Input file
Report data
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