GENERAL INFO
| Title: | beta_-_W18O56(IO6)__9-_BP86_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312895 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | IO62W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -9 |
| 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: | 2350.78762638 | |
| COSMO surface volume: | 6993.82242750 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -583.122372 | eV |
| Kinetic Energy | 484.975985 | eV |
| Coulomb (Steric+OrbInt) Energy | 84.833300 | eV |
| XC Energy | -593.469261 | eV |
| Solvation | -81.891508 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -688.673845 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000077972 |
| Orthogonalized Fragments: | 0.00262023167702 |
| SCF: | 0.00171037569784 |
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 |
|---|---|---|---|
| 0.03646483 | -0.00003923 | -0.13699803 | 0.136998 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 147.75680671 | 0.00003837 | -0.22899195 | 147.51607671 | 0.00019029 | -295.27288342 |
Timing
| Factor | |
|---|---|
| Cpu | 5178.16721400 |
| System | 86.25999600 |
| Elapsed | 5316.69043803 |
Input file
Report data
This HTML file
