GENERAL INFO

Title: 2Br_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479194
Program: AMS 2024.102
Author: Sasikumar, Anagha
Formula: C26H28Br2F4O8Pd2
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 -355.466386 eV
Kinetic Energy 487.305672 eV
Coulomb (Steric+OrbInt) Energy -147.883799 eV
XC Energy -496.882847 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -512.927360 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000001685379
Orthogonalized Fragments: 0.00261692466310
SCF: 0.00321617298498

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
-0.00040434 0.00007297 -0.00002478 0.000077

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.33517478 0.03791475 26.70663928 5.32422714 -0.00075251 -3.98905236

Timing

Factor
Cpu 18928.89305600
System 477.86759400
Elapsed 19449.01184201

Input file



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