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

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -4
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
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

JOB | SCF Converged

Bonding Energy (Summary)

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

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: 0.00021984836818

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-75.02033720 -59.18883436 -48.82362081 76.727205

Quadrupole moment

XX YY ZZ XY XZ YZ
-660.36784038 -1598.13773817 -1344.86728359 143.66980017 -1048.89683222 516.69804022

NMR Shielding Tensors

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

Timing

Factor
Cpu 17893.86629600
System 169.47459100
Elapsed 18260.46439409

Input file



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