GENERAL INFO
| Title: | Tc4Re16O68_nmr_h3ccn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95010 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O68Re16Tc4 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| 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: | 2684.75106217 | |
| COSMO surface volume: | 11015.63658976 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -628.925779 | eV |
| Kinetic Energy | 51976.862437 | eV |
| Coulomb (Steric+OrbInt) Energy | -39489.678720 | eV |
| XC Energy | -799.746960 | eV |
| Solvation | -15.005372 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -10701.959097 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00018132235656 |
| Orthogonalized Fragments: | 0.00028618332401 |
| SCF: | 0.00021986324799 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -74.97366119 | -59.21417415 | -48.80298990 | 76.733632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -658.57555042 | -1597.54509510 | -1343.57874594 | 142.06964692 | -1048.77186464 | 516.50590350 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Tc(1) | -26314.522 | 4120.693 | -1866.605 | -24060.434 |
| Tc(2) | -22714.801 | 4120.654 | -1695.159 | -20289.306 |
| Tc(3) | -18745.009 | 4120.454 | -1318.934 | -15943.489 |
| Tc(4) | -22248.673 | 4120.390 | -1603.983 | -19732.266 |
Timing
| Factor | |
|---|---|
| Cpu | 22057.15448600 |
| System | 207.53697000 |
| Elapsed | 22483.13909292 |
Input file
Report data
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