GENERAL INFO
| Title: | /Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K5_AsW11Fe(H2O)O39 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304614 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H2AsFeK5O40W11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
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: | 2139.92833975 | |
| COSMO surface volume: | 6431.57653820 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -401.285678 | eV |
| Kinetic Energy | 311.581224 | eV |
| Coulomb (Steric+OrbInt) Energy | 23.128307 | eV |
| XC Energy | -386.652767 | eV |
| Solvation | -3.762030 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -456.990956 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061793 |
| Orthogonalized Fragments: | 0.00053811635310 |
| SCF: | 0.00017547411398 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.73185228 | 1.77232799 | 10.49867821 | -119.50733933 | 45.84348565 | 125.23919162 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000000 | 6.15050515 |
Timing
| Factor | |
|---|---|
| Cpu | 17138.85186300 |
| System | 301.76689200 |
| Elapsed | 18060.38678098 |
Input file
Report data
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