GENERAL INFO
| Title: | /Explicit_Counterions/Alkyl_Ammonium NH4_3_PW12O40_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312994 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H12N3O40PW12 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 1833.90727260 | |
| COSMO surface volume: | 5364.10217449 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -445.532085 | eV |
| Kinetic Energy | 377.736023 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.221987 | eV |
| XC Energy | -422.855636 | eV |
| Solvation | -3.847338 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -515.721025 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063933 |
| Orthogonalized Fragments: | 0.00057544923001 |
| SCF: | 0.00044376838829 |
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 |
|---|---|---|---|---|---|
| -35.14648547 | -84.46219289 | 217.86108644 | 206.71077799 | -184.98989877 | -171.56429252 |
Timing
| Factor | |
|---|---|
| Cpu | 110987.45834900 |
| System | 648.80086200 |
| Elapsed | 112233.51255083 |
Input file
Report data
This HTML file
