GENERAL INFO

Title: cyanide-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315290
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: CN
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.172360

Total SCF energy

Value Units
Total Energy -91.90656062 Eh
Nuclear Repulsion 18.95786512 Eh
Electronic Energy -110.86442574 Eh
One Electron Energy -156.53511369 Eh
Two Electron Energy 45.67068795 Eh
Potential Energy -183.58864441 Eh
Kinetic Energy 91.68208379 Eh
Virial Ratio 2.00244843
MP2 Energy -92.13036042 Eh
Dispersion correction -0.000400673 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00298 0.97034 0.96736
y 0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 2.45884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -91.90656062 Eh
Final Single Point Energy -92.13076109
Nuclear Repulsion 18.95786512 Eh
MP2 Energy -92.13036042 Eh
Dispersion correction -0.000400673 Eh

Report data Creative Commons License
This HTML file Creative Commons License