GENERAL INFO
| Title: | beta_-_W18O56(IO6)__9-_B3LYP_Acetonitrile_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312890 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | IO62W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -9 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 2327.82003482 | |
| COSMO surface volume: | 7275.65668245 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -608.250747 | eV |
| Kinetic Energy | 594.754752 | eV |
| Coulomb (Steric+OrbInt) Energy | 46.411883 | eV |
| XC Energy | -783.919732 | eV |
| Solvation | -80.347397 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -831.351242 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073513 |
| Orthogonalized Fragments: | 0.00270862892642 |
| SCF: | 0.00176182248938 |
MOs / SFO gross populations
AllHomo/Lumo range:
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 |
|---|---|---|---|
| 0.02415475 | -0.00004038 | -0.21934792 | 0.219348 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 149.98593381 | -0.00000568 | -0.13392582 | 149.69917190 | 0.00028680 | -299.68510572 |
Timing
| Factor | |
|---|---|
| Cpu | 145211.57072400 |
| System | 2400.86272900 |
| Elapsed | 148605.12241912 |
Input file
Report data
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