GENERAL INFO
| Title: | /UO2(O2)3 Na-Cs |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29337 |
| Program: | ADF 2010 |
| Author: | Bo, Carles |
| Formula: | Cs 4 O 148 Na 12 U 29 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
MOLECULAR INFO
| Charge: | -16 |
| 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 |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.08 |
| Elapsed | 0.92 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.81 |
| System | 0.10 |
| Elapsed | 1.06 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.08 |
| Elapsed | 3.90 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.07 |
| Elapsed | 0.69 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1255.9401 | eV |
| Kinetic Energy | -1076.2883 | eV |
| Coulomb (Steric+OrbInt) Energy | 2258.5003 | eV |
| XC Energy | -1220.5889 | eV |
| Solvation | -189.4936 | eV |
| Total Bonding Energy | -1483.8106 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00029331980919 |
| Orthogonalized Fragments: | 0.01089670939190 |
| SCF: | 0.25539278818987 |
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 |
|---|---|---|---|---|---|
| -21.91281691 | -27.89358000 | 0.00000000 | 66.09821434 | 0.00000000 | -44.18539743 |
Timing
| Factor | |
|---|---|
| Cpu | 332250.22 |
| System | 14856.22 |
| Elapsed | 352446.97 |
Input file
Report data
This HTML file
