GENERAL INFO
| Title: | beta_-_W18O56(IO6)__9-_PBE0_Acetonitrile_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312892 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | IO62W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBE0 == 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: | 2294.48622039 | |
| COSMO surface volume: | 7163.17254990 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -633.134604 | eV |
| Kinetic Energy | 615.552540 | eV |
| Coulomb (Steric+OrbInt) Energy | 61.788208 | eV |
| XC Energy | -861.514062 | eV |
| Solvation | -80.983110 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -898.291033 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072400 |
| Orthogonalized Fragments: | 0.00283503270436 |
| SCF: | 0.00191215934472 |
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 |
|---|---|---|---|
| 0.03275345 | -0.00004225 | -0.20581011 | 0.205810 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 147.04746242 | 0.00001764 | -0.16865657 | 146.66062275 | 0.00018005 | -293.70808517 |
Timing
| Factor | |
|---|---|
| Cpu | 142270.54834300 |
| System | 2310.07531400 |
| Elapsed | 145634.74781895 |
Input file
Report data
This HTML file
