Title: /XraySP 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471866
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C15H18N10OZn
Calculation type: Single point (Phase gas)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -271.043605 eV
Kinetic Energy 407.854709 eV
Coulomb (Steric+OrbInt) Energy -114.940924 eV
XC Energy -426.662409 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -404.792228 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000004104249
Orthogonalized Fragments: 0.00128713470149
SCF: 0.00281437664345

MOs / SFO gross populations

AllHomo/Lumo range:

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
2.29202410 3.56414952 4.53949115 5.771494

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.20443513 157.66196175 121.77002956 13.54062574 73.28829751 1.66380939

Timing

Factor
Cpu 483.14736700
System 4.33185000
Elapsed 488.02133703

Input file



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