GENERAL INFO
| Title: | 51V-NMR_A-α-AsV3W9O40 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88373 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | AsO40V3W9 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
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: | 1823.48228092 | |
| COSMO surface volume: | 5429.22729241 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -378.358793 | eV |
| Kinetic Energy | 340.429236 | eV |
| Coulomb (Steric+OrbInt) Energy | 11.191666 | eV |
| XC Energy | -391.092166 | eV |
| Solvation | -42.274432 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -460.104500 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000106128 |
| Orthogonalized Fragments: | 0.00010333861825 |
| SCF: | 0.00004978897102 |
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 |
|---|---|---|---|
| -0.12127110 | -0.14757499 | 1.22775901 | 1.236596 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.29308605 | -0.48070152 | 0.02285922 | -2.77715487 | -0.55526486 | 4.07024093 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| V(5) | -3016.054 | 1710.002 | -1306.052 | |
| V(3) | -3016.152 | 1709.998 | -1306.153 | |
| V(4) | -3016.112 | 1709.991 | -1306.122 |
Timing
| Factor | |
|---|---|
| Cpu | 1470.83592100 |
| System | 9.42858900 |
| Elapsed | 1520.20214605 |
Input file
Report data
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