Title: /1-2 CF-U2-nonet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/610
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 7
Spin polarization : 6

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.17
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.18
Elapsed 0.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.42
System 0.18
Elapsed 1.69

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1246.4614 eV
Kinetic Energy 976.4822 eV
Coulomb (Steric+OrbInt) Energy 217.5587 eV
XC Energy -1137.7784 eV
Dispersion Energy -3.8413 eV
Total Bonding Energy -1194.0403 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009834
Orthogonalized Fragments: 0.00199115542358
SCF: 0.00407508273179

MOs / SFO gross populations

AllHomo/Lumo range: