Title: snap-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195061
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 -752.5105 eV
Kinetic Energy 23748.9682 eV
Coulomb (Steric+OrbInt) Energy -17682.0917 eV
XC Energy -873.3200 eV
Solvation -4.5117 eV
Total Bonding Energy -5285.6740 eV

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 124.14404415
quad-xy 2148.25977614
quad-xz 2173.58555106
quad-yy -38.51621625
quad-yz 2165.38202812
quad-zz -85.62782790

Timing

Factor
Cpu 12061.40
System 227.02
Elapsed 12601.74

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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