Title: | Tc4Re16O68_nmr |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95009 |
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 |
Charge: | -4 |
Multiplicity: | 1 |
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: | 2742.47838666 | |
COSMO surface volume: | 10683.93594946 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -628.925779 | eV |
Kinetic Energy | 51976.087750 | eV |
Coulomb (Steric+OrbInt) Energy | -39488.849575 | eV |
XC Energy | -799.770211 | eV |
Solvation | -15.429299 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -10702.351308 | eV |
Sum-of-Fragments: | 0.00018132235656 |
Orthogonalized Fragments: | 0.00028618332401 |
SCF: | 0.00021984836818 |
X | Y | Z | Total |
---|---|---|---|
-75.02033720 | -59.18883436 | -48.82362081 | 76.727205 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-660.36784038 | -1598.13773817 | -1344.86728359 | 143.66980017 | -1048.89683222 | 516.69804022 |
Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
---|---|---|---|---|
Tc(1) | -26332.695 | 4120.646 | -1850.219 | -24062.268 |
Tc(2) | -22781.824 | 4120.619 | -1689.552 | -20350.756 |
Tc(3) | -18667.762 | 4120.393 | -1305.374 | -15852.744 |
Tc(4) | -22199.910 | 4120.344 | -1595.796 | -19675.362 |
Factor | |
---|---|
Cpu | 17893.86629600 |
System | 169.47459100 |
Elapsed | 18260.46439409 |