GENERAL INFO
| Title: | 183W_NMR_(AsW9O33)2(VO)3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88364 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | As2O69V3W18 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
MOLECULAR INFO
| Charge: | -9 |
| 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: | 2742.66617951 | |
| COSMO surface volume: | 9041.63365003 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -664.016266 | eV |
| Kinetic Energy | 584.026388 | eV |
| Coulomb (Steric+OrbInt) Energy | 26.297504 | eV |
| XC Energy | -669.570475 | eV |
| Solvation | -78.632181 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -801.895022 | eV |
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 |
|---|---|---|---|
| -0.00000140 | -0.00000000 | -0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 187.20644434 | -0.00000000 | 0.00000000 | 187.20644264 | 0.00000000 | -374.41288698 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| W(1) | -6892.367 | 9657.756 | 2765.389 | |
| W(2) | -6922.278 | 9658.506 | 2736.228 | |
| W(3) | -6922.281 | 9658.506 | 2736.225 | |
| W(4) | -6922.299 | 9658.506 | 2736.207 | |
| W(5) | -6921.489 | 9658.506 | 2737.017 | |
| W(6) | -6921.480 | 9658.506 | 2737.026 | |
| W(7) | -6922.276 | 9658.506 | 2736.231 | |
| W(8) | -6892.363 | 9657.756 | 2765.393 | |
| W(9) | -6921.488 | 9658.506 | 2737.019 | |
| W(10) | -6922.300 | 9658.506 | 2736.206 | |
| W(11) | -6892.069 | 9657.756 | 2765.687 | |
| W(12) | -6892.362 | 9657.756 | 2765.394 | |
| W(13) | -6922.272 | 9658.506 | 2736.234 | |
| W(14) | -6922.300 | 9658.506 | 2736.206 | |
| W(15) | -6921.487 | 9658.506 | 2737.019 | |
| W(16) | -6892.369 | 9657.756 | 2765.387 | |
| W(17) | -6922.299 | 9658.506 | 2736.207 | |
| W(18) | -6892.064 | 9657.756 | 2765.692 |
Timing
| Factor | |
|---|---|
| Cpu | 4484.51626400 |
| System | 27.58572400 |
| Elapsed | 4581.81799507 |
Input file
Report data
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