GENERAL INFO
| Title: | 51V-NMR_B-α-AsV3W9O39 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88377 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | AsO39V3W9 |
| 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: | 1736.70178931 | |
| COSMO surface volume: | 4905.79285687 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -392.927890 | eV |
| Kinetic Energy | 435.828346 | eV |
| Coulomb (Steric+OrbInt) Energy | -51.633168 | eV |
| XC Energy | -403.362573 | eV |
| Solvation | -43.118720 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -455.214001 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070170 |
| Orthogonalized Fragments: | 0.00047588269668 |
| SCF: | 0.00033274099884 |
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 |
|---|---|---|---|
| -0.04496094 | -0.01057029 | -0.01153977 | 0.015649 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.04941300 | 1.30521667 | 1.24023800 | -3.52748855 | 0.17310161 | -3.52192445 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| V(2) | -2835.761 | 1707.990 | -1127.771 | |
| V(1) | -2836.154 | 1707.975 | -1128.179 | |
| V(12) | -2836.053 | 1707.966 | -1128.087 |
Timing
| Factor | |
|---|---|
| Cpu | 437.52734300 |
| System | 6.18438600 |
| Elapsed | 457.37214899 |
Input file
Report data
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