GENERAL INFO

Title: TcO4_1H_nmr_h3cn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95014
Program: AMS 2021.101
Author: Buils, Jordi
Formula: HO4Tc
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: 0
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: 390.59014769
COSMO surface volume: 619.69598095

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -32.099222 eV
Kinetic Energy 79.091982 eV
Coulomb (Steric+OrbInt) Energy -44.101648 eV
XC Energy -33.095797 eV
Solvation -0.381014 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -54.016675 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000012157908
Orthogonalized Fragments: 0.00000427303270
SCF: 0.00000254155085

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-1.00255232 0.91143312 0.17433043 0.927956

Quadrupole moment

XX YY ZZ XY XZ YZ
5.87856191 -5.76354251 -1.13037227 -1.48329794 0.46830349 -4.39526398

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit (ppm) Total (ppm)
Tc(1) -5919.368 4127.829 277.575 -1513.964

Timing

Factor
Cpu 18.56916000
System 1.29608100
Elapsed 21.27201009

Input file



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