GENERAL INFO
| Title: | /Wells-Dawson_Structures WD-AsO4-PBE-OPT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304715 |
| Program: | AMS 2021.106 |
| Author: | Malcolm, Daniel |
| Formula: | As2O62W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
MOLECULAR INFO
| Charge: | -6 |
| 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: | 2231.45237109 | |
| COSMO surface volume: | 7345.38798026 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -641.177101 | eV |
| Kinetic Energy | 643.731511 | eV |
| Coulomb (Steric+OrbInt) Energy | -61.437816 | eV |
| XC Energy | -617.703891 | eV |
| Solvation | -35.585435 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -712.172729 | eV |
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
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 75.65531574 | -0.00000000 | 0.00000000 | 75.65534812 | -0.00000000 | -151.31066386 |
Timing
| Factor | |
|---|---|
| Cpu | 5527.76409700 |
| System | 149.66648600 |
| Elapsed | 5763.83478189 |
Input file
Report data
This HTML file
