GENERAL INFO
| Title: | Tc4O4H2O16_nmr_h3ccn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95016 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | H32O20Tc4 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 12 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 1277.59313021 | |
| COSMO surface volume: | 3457.58240990 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -221.240807 | eV |
| Kinetic Energy | 319.167886 | eV |
| Coulomb (Steric+OrbInt) Energy | 86.427588 | eV |
| XC Energy | -164.373538 | eV |
| Solvation | -193.760780 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -267.573409 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000048716134 |
| Orthogonalized Fragments: | 0.00002622341192 |
| SCF: | 0.00001597992000 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00004770 | -0.00000914 | -0.14400640 | 0.144006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 115.79660104 | 0.00012394 | 0.00006055 | 105.78809996 | 0.00000002 | -221.58470100 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Tc(1) | -7415.931 | 4115.389 | 293.188 | -3007.354 |
| Tc(2) | -7415.926 | 4115.389 | 293.188 | -3007.348 |
| Tc(3) | -7415.931 | 4115.389 | 293.188 | -3007.353 |
| Tc(4) | -7415.926 | 4115.389 | 293.188 | -3007.349 |
Timing
| Factor | |
|---|---|
| Cpu | 843.46871300 |
| System | 11.54872100 |
| Elapsed | 869.75225496 |
Input file
Report data
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