GENERAL INFO
| Title: | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K8_ZnW11Mn(H2O)O39 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304624 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H2K8MnO40W11Zn |
| 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: | 6 |
| Spin polarization: | 5 |
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: | 2305.30248914 | |
| COSMO surface volume: | 7623.54749794 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -404.723308 | eV |
| Kinetic Energy | 318.252133 | eV |
| Coulomb (Steric+OrbInt) Energy | 27.318387 | eV |
| XC Energy | -401.711073 | eV |
| Solvation | -6.076197 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -466.940054 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062263 |
| Orthogonalized Fragments: | 0.00046930808602 |
| SCF: | 0.00014551309714 |
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 |
|---|---|---|---|---|---|
| 53.25008622 | 45.74991143 | 112.51501776 | 10.86884022 | -45.98160875 | -64.11892643 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000000 | 8.76001050 |
Timing
| Factor | |
|---|---|
| Cpu | 479134.73621800 |
| System | 1554.52082300 |
| Elapsed | 484138.10698199 |
Input file
Report data
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