GENERAL INFO
| Title: | _W18O54(SO3)2__4-_BP86_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312832 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60S2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| 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: | 2298.63820477 | |
| COSMO surface volume: | 6951.02514417 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -602.421417 | eV |
| Kinetic Energy | 493.585543 | eV |
| Coulomb (Steric+OrbInt) Energy | 11.483542 | eV |
| XC Energy | -557.959754 | eV |
| Solvation | -15.887974 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -671.200048 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076318 |
| Orthogonalized Fragments: | 0.00247459325672 |
| SCF: | 0.00184164367355 |
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 |
|---|---|---|---|
| -0.01156063 | -0.00001779 | -0.00004643 | 0.000050 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 38.63606756 | 0.00007501 | 0.00022178 | 38.65207766 | -0.00007807 | -77.28814522 |
Timing
| Factor | |
|---|---|
| Cpu | 2818.27464100 |
| System | 86.09589400 |
| Elapsed | 2954.38316607 |
Input file
Report data
This HTML file
