Title: /1-4 CF-U2-triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/607
Program: ADF 2017
Author: Moreno Vicente, Antonio
Formula: C118H30U2
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge 0
Multiplicity 3
Spin polarization : 2

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.37
System 0.16
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.07
System 0.17
Elapsed 2.33

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1227.1706 eV
Kinetic Energy 1022.1969 eV
Coulomb (Steric+OrbInt) Energy 156.2211 eV
XC Energy -1138.2735 eV
Dispersion Energy -3.8308 eV
Total Bonding Energy -1190.8569 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009845
Orthogonalized Fragments: 0.00194424700565
SCF: 0.00396964255278

MOs / SFO gross populations

AllHomo/Lumo range: