GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__18_BP86_Water_TZP_TMA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312903 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C16H48N4O60Se2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| 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: | 3531.20967291 | |
| COSMO surface volume: | 10469.09633810 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -808.453643 | eV |
| Kinetic Energy | 777.643988 | eV |
| Coulomb (Steric+OrbInt) Energy | -128.340259 | eV |
| XC Energy | -833.102268 | eV |
| Solvation | -6.712399 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -998.964568 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078850 |
| Orthogonalized Fragments: | 0.00304662623213 |
| SCF: | 0.00472422047043 |
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 |
|---|---|---|---|
| -3.97780111 | -0.01420119 | -5.66685323 | 5.666871 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 246.12915232 | -134.72956262 | 21.57081748 | 305.39827308 | 5.17161773 | -551.52742540 |
Timing
| Factor | |
|---|---|
| Cpu | 15659.41722500 |
| System | 725.34133700 |
| Elapsed | 16683.21216822 |
Input file
Report data
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