GENERAL INFO

Title: TcO4_NMR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95011
Program: AMS 2021.101
Author: Buils, Jordi
Formula: O4Tc
Calculation type: Geometry optimization NMR (Solvation)
Method(s): DFT ( OPTX PBEc )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -1
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: 372.11253571
COSMO surface volume: 574.86415379

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -29.862107 eV
Kinetic Energy 85.845672 eV
Coulomb (Steric+OrbInt) Energy -47.069351 eV
XC Energy -38.182974 eV
Solvation -2.386032 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -55.086606 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000012157884
Orthogonalized Fragments: 0.00000431748465
SCF: 0.00000247223795

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-0.49199518 0.54020910 0.18468505 0.570907

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.07916046 0.39864816 0.13626381 -0.15383544 -0.14956518 0.23299590

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit (ppm) Total (ppm)
Tc(1) -5740.157 4128.937 281.018 -1330.201

Timing

Factor
Cpu 39.37446000
System 2.05212800
Elapsed 44.77328706

Input file



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