GENERAL INFO
| Title: | Tc4O4H2O16_nmr |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95015 |
| 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: | 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: | 1295.48246620 | |
| COSMO surface volume: | 3293.15108817 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -222.665517 | eV |
| Kinetic Energy | 324.089879 | eV |
| Coulomb (Steric+OrbInt) Energy | 84.489047 | eV |
| XC Energy | -165.489422 | eV |
| Solvation | -199.453759 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -272.823508 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000048716134 |
| Orthogonalized Fragments: | 0.00002661145486 |
| SCF: | 0.00001622333806 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00002885 | -0.00002541 | -0.06419208 | 0.064192 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 110.21917310 | -0.00110554 | 0.00049042 | 108.63829164 | -0.00000190 | -218.85746474 |
NMR Shielding Tensors
| Atom | Paramagnetic () | Diamagnetic () | Spin-orbit () | Total () |
|---|---|---|---|---|
| Tc(1) | ||||
| Tc(2) | ||||
| Tc(3) | ||||
| Tc(4) |
Timing
| Factor | |
|---|---|
| Cpu | 1785.25957100 |
| System | 15.06494100 |
| Elapsed | 1825.06668711 |
Input file
Report data
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