GENERAL INFO

Title: /housane_references REF12_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479096
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: N2
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 N2 1.085682

Solvation input

CPCM Dielectric -0.00052192611467Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
N 1.8600

Total SCF energy

Value Units
Total Energy -109.54419310809349 Eh
Nuclear Repulsion 23.88333337016051 Eh
Electronic Energy -133.42700557213902 Eh
One Electron Energy -194.97875681653511 Eh
Two Electron Energy 61.55175124439609 Eh
Potential Energy -218.73499439342967 Eh
Kinetic Energy 109.19080128533618 Eh
Virial Ratio 2.00323646148391

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000001 -0.000000001
y 0.000000000 0.000000001 0.000000001
z 0.000000000 0.000000002 0.000000002
μ [Debye] 0.000000007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -109.54419311 Eh
Dispersion correction -0 Eh
Final Single Point Energy -109.54419311 Eh
CPCM Dielectric -0.00052193 Eh
Nuclear Repulsion 23.88333337 Eh

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