GENERAL INFO

Title: 1I_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479182
Program: AMS 2024.102
Author: Sasikumar, Anagha
Formula: C26H28Cu2F4I2O8
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 -350.442419 eV
Kinetic Energy 456.929108 eV
Coulomb (Steric+OrbInt) Energy -117.771091 eV
XC Energy -499.684064 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -510.968466 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000014863877
Orthogonalized Fragments: 0.00233197118516
SCF: 0.00290487656637

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
0.00000121 -0.00000021 -0.00000062 0.000001

Quadrupole moment

XX YY ZZ XY XZ YZ
4.85203744 0.00003017 -20.04461946 15.57709097 -0.00002248 -20.42912840

Timing

Factor
Cpu 9914.21540700
System 250.50027600
Elapsed 10187.82265997

Input file



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