GENERAL INFO
| Title: | Na2O76Si2Tc2W20_singlet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108186 |
| Program: | AMS 2023.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | Na2O76Si2Tc2W20 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
MOLECULAR INFO
| Charge: | -14 |
| Multiplicity: | 1 |
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: | 3144.33026432 | |
| COSMO surface volume: | 10141.03173520 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -729.414521 | eV |
| Kinetic Energy | 610.047823 | eV |
| Coulomb (Steric+OrbInt) Energy | 191.618412 | eV |
| XC Energy | -783.459403 | eV |
| Solvation | -177.690871 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -888.898547 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000093110 |
| Orthogonalized Fragments: | 0.00296717355739 |
| SCF: | 0.00216471653029 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00000000 | 0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 639.21029720 | -12.85231481 | -58.87287353 | 550.30645636 | -28.97032518 | -1189.51675356 |
Timing
| Factor | |
|---|---|
| Cpu | 13428.03322300 |
| System | 185.41542300 |
| Elapsed | 13901.37399411 |
Input file
Report data
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