Title: Sc2C2@Cs(hept)-C88_orientation_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/243
Program: ADF 2012
Author: Abella, Laura
Formula: C 90 Sc 2
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge 0
Multiplicity 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.16
System 0.14
Elapsed 0.34

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.23
System 0.15
Elapsed 0.51

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -959.3775 eV
Kinetic Energy 727.8792 eV
Coulomb (Steric+OrbInt) Energy 226.6095 eV
XC Energy -787.8908 eV
Total Bonding Energy -792.7796 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000625789958
Orthogonalized Fragments: 0.01217723164710
SCF: 0.00407705902164

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -40.19682702
quad-xy 11.92736443
quad-xz 32.92504725
quad-yy 38.95624567
quad-yz -16.04581022
quad-zz 1.24058135

Timing

Factor
Cpu 5763.07
System 161.66
Elapsed 6013.99

Input file



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