GENERAL INFO
| Title: | /Al6Cr6_models/Cr2_3_1 Cr2_3_1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1708 |
| Program: | ADF 2013 |
| Author: | Bandeira, Nuno |
| Formula: | H 54 Al 6 Cr 6 O 43 Zn 2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 8 |
| Multiplicity: | 19 |
| Spin polarization: | 18 |
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 | 0.22 |
| System | 0.14 |
| Elapsed | 0.44 |
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 | 0.36 |
| System | 0.13 |
| Elapsed | 0.59 |
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 | 0.36 |
| System | 0.14 |
| Elapsed | 0.59 |
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 | 0.31 |
| System | 0.13 |
| Elapsed | 0.52 |
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 | 0.28 |
| System | 0.14 |
| Elapsed | 0.50 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -427.5348 | eV |
| Kinetic Energy | 487.3190 | eV |
| Coulomb (Steric+OrbInt) Energy | -62.9275 | eV |
| XC Energy | -504.4782 | eV |
| Solvation | -73.0023 | eV |
| Total Bonding Energy | -580.6238 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00036540451819 |
| Orthogonalized Fragments: | 0.00253788014375 |
| SCF: | 0.00125027065794 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.62844320 | -1.98432279 | -21.28886476 | -40.05714187 | -14.66786120 | 96.68558507 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 90.00000 | 90.12603 |
Timing
| Factor | |
|---|---|
| Cpu | 100789.46 |
| System | 9843.64 |
| Elapsed | 111027.02 |
Input file
Report data
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