Title: U_di-imide_complex
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193976
Program: ADF 2017
Author: Bandeira, Nuno
Formula: C54H80N6O2U
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( PBEc revPBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -611.3860 eV
Kinetic Energy -40.8477 eV
Coulomb (Steric+OrbInt) Energy 312.6466 eV
XC Energy -568.5421 eV
Dispersion Energy -15.7641 eV
Total Bonding Energy -923.8933 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000045820
Orthogonalized Fragments: 0.00192078492126
SCF: 0.00714104918981

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.32425521 -7.85987872 -0.00000000 1.46628302 0.00000000 11.85797219

Timing

Factor
Cpu 2460.94
System 394.12
Elapsed 2869.14


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