Title: /1-2 CF-U2-quintet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/611
Program: ADF 2017
Author: Moreno Vicente, Antonio
Formula: C118H30U2
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
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 0.41
System 0.17
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.79
System 0.17
Elapsed 1.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.78
System 0.18
Elapsed 2.04

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1243.4246 eV
Kinetic Energy 1003.4520 eV
Coulomb (Steric+OrbInt) Energy 188.2138 eV
XC Energy -1120.6596 eV
Dispersion Energy -6.9962 eV
Total Bonding Energy -1179.4145 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009889
Orthogonalized Fragments: 0.00197388451763
SCF: 0.00403057178556

MOs / SFO gross populations

AllHomo/Lumo range: