Title: LiO2m_tddft
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1783
Program: ADF
Author: D’Amore, Lorenzo
Formula: C29H57Cu2LiN8O2
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 2
Multiplicity: 1
Spin polarization: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.18000
Dielectric Constant (EPSL) 7.58000
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 -420.5039 eV
Kinetic Energy 468.9098 eV
Coulomb (Steric+OrbInt) Energy -91.2681 eV
XC Energy -503.2258 eV
Solvation -4.6433 eV
Dispersion Energy -3.7015 eV
Total Bonding Energy -554.4328 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024282
Orthogonalized Fragments: 0.00037784419713
SCF: 0.00054267087285

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx -290.15725971
quad-xy -49.88756582
quad-xz 20.67005387
quad-yy -237.44313854
quad-yz 28.53840596
quad-zz 527.60039825


exact expectation value
Total S2 (S squared) 0.00000 0.95983

Final Excitation Energies

Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)


Cpu 33815.99
System 406.81
Elapsed 34384.38

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