GENERAL INFO

Title: 1Br_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479178
Program: AMS 2024.102
Author: Sasikumar, Anagha
Formula: C26H28Br2Cu2F4O8
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -357.213837 eV
Kinetic Energy 499.930816 eV
Coulomb (Steric+OrbInt) Energy -149.659997 eV
XC Energy -505.564850 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -512.507868 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000013636909
Orthogonalized Fragments: 0.00400115570311
SCF: 0.00458991071239

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.00000012 0.00000010 0.00000047 0.000000

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.30790513 -0.00001031 13.02104640 4.50741363 0.00000512 15.80049149

Timing

Factor
Cpu 3906.14990700
System 102.62753100
Elapsed 4021.57595611

Input file



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