GENERAL INFO
| Title: | Crystal_Cs_Tc(III)_Tc(IV)_SP6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108196 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | H2Cs2O79P2Tc4W20 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| Multiplicity: | 7 |
| Spin polarization: | 6 |
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: | 3541.01512700 | |
| COSMO surface volume: | 11354.45434836 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -778.848703 | eV |
| Kinetic Energy | 603.773170 | eV |
| Coulomb (Steric+OrbInt) Energy | 144.188903 | eV |
| XC Energy | -804.478935 | eV |
| Solvation | -86.330966 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -921.696537 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000119113 |
| Orthogonalized Fragments: | 0.00113342282136 |
| SCF: | 0.00035786601696 |
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 |
|---|---|---|---|
| 66.78848189 | -106.11571048 | -117.28115795 | 158.162619 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 139.42151104 | 1539.60758092 | 2144.63588579 | 370.75132883 | -2233.43857343 | -510.17283987 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 12.00000000 | 14.17327213 |
Timing
| Factor | |
|---|---|
| Cpu | 213253.45150700 |
| System | 1598.54790300 |
| Elapsed | 221927.40817690 |
Input file
Report data
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