GENERAL INFO
| Title: | 183W-NMR_A-α-AsV3W9O40 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88374 |
| 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 | 340.429304 | eV |
| Coulomb (Steric+OrbInt) Energy | 11.191599 | eV |
| XC Energy | -391.092168 | 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: | 0.00004978897118 |
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 |
|---|---|---|---|
| -0.12127117 | -0.14757471 | 1.22775777 | 1.236595 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.29308648 | -0.48070206 | 0.02286095 | -2.77715415 | -0.55526843 | 4.07024063 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| W(10) | -6966.850 | 9659.221 | 2692.371 | |
| W(11) | -6935.789 | 9658.433 | 2722.643 | |
| W(12) | -6966.947 | 9659.215 | 2692.268 | |
| W(1) | -6935.362 | 9658.435 | 2723.073 | |
| W(2) | -6967.567 | 9659.224 | 2691.657 | |
| W(6) | -6967.324 | 9659.201 | 2691.877 | |
| W(7) | -6935.269 | 9658.422 | 2723.153 | |
| W(8) | -6967.390 | 9659.202 | 2691.812 | |
| W(9) | -6967.154 | 9659.232 | 2692.078 |
Timing
| Factor | |
|---|---|
| Cpu | 1479.95249100 |
| System | 8.93255800 |
| Elapsed | 1529.58714700 |
Input file
Report data
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