GENERAL INFO

Title: /ORCA_calculations A4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197986
Program: Orca 4.2.1 - RELEASE
Author: Haack, Alexander
Formula: C5H6N5
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

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 N4 1.392457
C1 C2 1.392214
C1 N9 1.316064
C2 C12 1.415084
C2 N7 1.395544
C3 N4 1.332695
C3 N7 1.330914
C3 H6 1.076657
N4 H5 1.011007
N7 H16 1.008610
C8 N9 1.336799
C8 N10 1.332047
C8 H11 1.081920
N10 C12 1.336239
C12 N13 1.340024
N13 H15 1.007669
N13 H14 1.002796

Total SCF energy

Value Units
Total Energy -467.60786796 Eh
Nuclear Repulsion 515.67406261 Eh
Electronic Energy -983.28193057 Eh
One Electron Energy -1642.71927797 Eh
Two Electron Energy 659.43734741 Eh
Potential Energy -933.11739356 Eh
Kinetic Energy 465.50952560 Eh
Virial Ratio 2.00450762
Dispersion correction -0.029046597 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.82979 1.25161 2.08139
y -3.79129 1.55064 -2.24065
z 0.03152 0.03041 0.06193
μ [Debye] 7.77497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -467.60786796 Eh
Nuclear Repulsion 515.67406261 Eh
Zero point vibrational energy 0.12495086 Eh
Dispersion correction -0.029046597 Eh

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