GENERAL INFO

Title: 2I_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479190
Program: AMS 2024.102
Author: Sasikumar, Anagha
Formula: C26H28F4I2O8Pd2
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 -354.252993 eV
Kinetic Energy 463.299828 eV
Coulomb (Steric+OrbInt) Energy -125.256639 eV
XC Energy -495.329858 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -511.539661 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002912398
Orthogonalized Fragments: 0.00096393233103
SCF: 0.00154904312150

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 0.00000046 -0.00000018 0.000000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.26573735 0.00000696 26.57773507 16.77086447 -0.00002386 -2.50512713

Timing

Factor
Cpu 9040.39125200
System 218.37762700
Elapsed 9276.20810008

Input file



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