Title: complex-1-xray-hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472105
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C26H22Cl4Cu2N6O8
Calculation type: Single point (Phase gas)
Method(s): DFT ( 5. 1. 2 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 3
Spin polarization: 2

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -409.422374 eV
Kinetic Energy 587.334730 eV
Coulomb (Steric+OrbInt) Energy -166.633546 eV
XC Energy -626.971661 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -615.692852 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000009842693
Orthogonalized Fragments: 0.00231957926108
SCF: 0.00228958833130

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Dipole moment

X Y Z Total
0.00000192 0.00000359 -0.00000274 0.000005

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.06924945 -19.88539137 -32.01787090 9.93247691 -3.26162374 12.13677254

S**2

exact expectation value
Total S2 (S squared) 2.00000000 2.00693144

Timing

Factor
Cpu 20719.82388400
System 56.48711600
Elapsed 20777.80863214

Input file



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