GENERAL INFO
| Title: | TcO4_nmr_h3cn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95012 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O4Tc |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| 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: | 380.10431571 | |
| COSMO surface volume: | 598.72714938 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -28.529044 | eV |
| Kinetic Energy | 80.230595 | eV |
| Coulomb (Steric+OrbInt) Energy | -43.975235 | eV |
| XC Energy | -36.974791 | eV |
| Solvation | -2.328425 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -55.008092 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000012157881 |
| Orthogonalized Fragments: | 0.00000408065373 |
| SCF: | 0.00000228617702 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.32641578 | 0.91432545 | -0.00000968 | 0.914325 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.34150399 | -1.81933377 | 0.00002139 | 0.04381674 | 0.00000653 | 1.29768725 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Tc(1) | -5879.834 | 4129.197 | 280.949 | -1469.688 |
Timing
| Factor | |
|---|---|
| Cpu | 13.60085000 |
| System | 1.06006600 |
| Elapsed | 15.75501490 |
Input file
Report data
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