GENERAL INFO

Title: 3I_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479186
Program: AMS 2024.102
Author: Sasikumar, Anagha
Formula: C26H36F4I2Ni2O12
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 -386.561934 eV
Kinetic Energy 553.600195 eV
Coulomb (Steric+OrbInt) Energy -172.766463 eV
XC Energy -586.589476 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -592.317678 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000006641098
Orthogonalized Fragments: 0.00091346073134
SCF: 0.00156839658898

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
0.00001106 0.00007195 -0.00000035 0.000072

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.80753783 -0.00770907 0.62850279 2.94638543 -0.00033081 -1.13884760

Timing

Factor
Cpu 11126.86005900
System 201.38915000
Elapsed 11358.92296815

Input file



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