Title: /1-2 CF-U2-singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/613
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 1
Spin polarization : 0

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.16
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.63
System 0.18
Elapsed 1.98

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1254.7144 eV
Kinetic Energy 969.1863 eV
Coulomb (Steric+OrbInt) Energy 234.6944 eV
XC Energy -1139.5079 eV
Dispersion Energy -3.8488 eV
Total Bonding Energy -1194.1904 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009838
Orthogonalized Fragments: 0.00201648610651
SCF: 0.00404098910662

MOs / SFO gross populations

AllHomo/Lumo range: