GENERAL INFO
| Title: | WD-PO4-B3LYP-SFC-OPT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311811 |
| Program: | AMS 2021.106 |
| Author: | Malcolm, Daniel |
| Formula: | O62P2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( B3LYP == 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: | 2206.19522815 | |
| COSMO surface volume: | 7260.62380985 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -680.282021 | eV |
| Kinetic Energy | 813.358258 | eV |
| Coulomb (Steric+OrbInt) Energy | -145.749804 | eV |
| XC Energy | -815.913943 | eV |
| Solvation | -35.743016 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -864.330517 | 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
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000023 | -0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 76.55040169 | -0.00000000 | -0.00000000 | 76.55043381 | 0.00000000 | -153.10083551 |
Timing
| Factor | |
|---|---|
| Cpu | 177009.02260400 |
| System | 4876.30836900 |
| Elapsed | 207021.68968701 |
Input file
Report data
This HTML file
