Title: snap-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195052
Program: ADF 2019
Author: Castro, Abril
Formula: C42H78Ir6N16O2
Calculation type: Single point NMR (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 2
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.94000
Dielectric Constant (EPSL) 8.90000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -753.4748 eV
Kinetic Energy 23745.5491 eV
Coulomb (Steric+OrbInt) Energy -17677.5653 eV
XC Energy -870.4187 eV
Solvation -4.4658 eV
Total Bonding Energy -5282.6280 eV

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.34478571 1999.37912726 2000.88519089 190.01673768 2286.50794054 49.32804803

Timing

Factor
Cpu 6261.82
System 228.56
Elapsed 7310.79

JOB | SCF Converged

NMR Shielding Tensors

Atom Paramagnetic () Diamagnetic () Spin-orbit () Total ()
H(7)
H(10)
H(8)
H(9)
H(14)
H(17)
H(11)
H(16)
H(15)
H(20)
H(13)
H(18)
H(12)
H(19)


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