Title: /1-4 CF-U2-singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/606
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 5
Spin polarization : 4

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.15
Elapsed 0.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.63
System 0.18
Elapsed 1.90

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1226.8696 eV
Kinetic Energy 1022.2794 eV
Coulomb (Steric+OrbInt) Energy 156.1350 eV
XC Energy -1138.7684 eV
Dispersion Energy -3.8318 eV
Total Bonding Energy -1191.0555 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009856
Orthogonalized Fragments: 0.00194334417846
SCF: 0.00398252809112

MOs / SFO gross populations

AllHomo/Lumo range: