GENERAL INFO
| Title: | _Mo18O54(SO3)2__4-_BP86_Acetonitrile_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312841 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Mo18O60S2 |
| 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: | 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: | 2230.86734058 | |
| COSMO surface volume: | 7108.36338271 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -507.225089 | eV |
| Kinetic Energy | -337.577982 | eV |
| Coulomb (Steric+OrbInt) Energy | 666.729817 | eV |
| XC Energy | -439.876093 | eV |
| Solvation | -15.487558 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -633.436908 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000058182 |
| Orthogonalized Fragments: | 0.00265752040593 |
| SCF: | 0.00148958371938 |
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 |
|---|---|---|---|
| -0.04109208 | -0.00001375 | -0.00001249 | 0.000019 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 40.61602060 | 0.00002395 | 0.00003843 | 41.02185603 | 0.00006645 | -81.63787663 |
Timing
| Factor | |
|---|---|
| Cpu | 3000.37664900 |
| System | 65.67460600 |
| Elapsed | 3118.18408394 |
Input file
Report data
This HTML file
