GENERAL INFO
| Title: | 17O-NMR_B-α-AsV3W9O39 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88379 |
| 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 : | C(3V) |
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: | 1739.442091 | |
| COSMO surface volume: | 4912.688911 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -14.440890 | eV |
| Kinetic Energy | 15.033624 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.172453 | eV |
| XC Energy | -14.817213 | eV |
| Solvation | -1.581630 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -16.978563 | 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
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.378088 | 0.000000 | 0.000003 | -3.378093 | -0.000000 | 6.756181 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| O(14) | -215.213 | 387.563 | 172.350 | |
| O(15) | -215.175 | 387.563 | 172.388 | |
| O(16) | -215.213 | 387.563 | 172.349 | |
| O(17) | -519.081 | 401.309 | -117.772 | |
| O(18) | -600.774 | 404.789 | -195.985 | |
| O(19) | -493.023 | 401.559 | -91.464 | |
| O(20) | -600.774 | 404.789 | -195.985 | |
| O(21) | -519.030 | 401.309 | -117.721 | |
| O(22) | -600.877 | 404.789 | -196.088 | |
| O(23) | -493.095 | 401.559 | -91.536 | |
| O(24) | -600.860 | 404.789 | -196.071 | |
| O(25) | -493.098 | 401.559 | -91.539 | |
| O(26) | -600.855 | 404.789 | -196.067 | |
| O(27) | -519.030 | 401.309 | -117.721 | |
| O(28) | -600.877 | 404.789 | -196.088 | |
| O(29) | -884.841 | 412.038 | -472.803 | |
| O(30) | -515.723 | 400.648 | -115.074 | |
| O(31) | -489.575 | 401.278 | -88.297 | |
| O(32) | -515.723 | 400.648 | -115.074 | |
| O(33) | -884.797 | 412.038 | -472.759 | |
| O(34) | -515.698 | 400.648 | -115.050 | |
| O(35) | -489.581 | 401.278 | -88.303 | |
| O(36) | -515.688 | 400.648 | -115.040 | |
| O(37) | -489.581 | 401.278 | -88.303 | |
| O(38) | -515.688 | 400.648 | -115.040 | |
| O(39) | -884.797 | 412.038 | -472.759 | |
| O(40) | -515.696 | 400.648 | -115.048 | |
| O(41) | -1026.980 | 401.215 | -625.765 | |
| O(42) | -744.865 | 396.982 | -347.883 | |
| O(43) | -748.424 | 396.809 | -351.615 | |
| O(44) | -744.865 | 396.982 | -347.883 | |
| O(45) | -1026.982 | 401.215 | -625.767 | |
| O(46) | -744.879 | 396.982 | -347.896 | |
| O(47) | -748.434 | 396.809 | -351.625 | |
| O(48) | -744.880 | 396.982 | -347.897 | |
| O(49) | -748.434 | 396.809 | -351.625 | |
| O(50) | -744.880 | 396.982 | -347.897 | |
| O(51) | -1026.982 | 401.215 | -625.767 | |
| O(52) | -744.878 | 396.982 | -347.896 |
Timing
| Factor | |
|---|---|
| Cpu | 1503.153941 |
| System | 11.348709 |
| Elapsed | 1528.931515 |
Input file
Report data
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