GENERAL INFO

Title: 5_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292137
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H13N2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 1.458688
C1 H10 1.089564
C1 H8 1.087799
C1 H9 1.084355
N2 C7 1.461250
N2 C3 1.311038
C3 N4 1.310892
C3 H11 1.083325
N4 C5 1.461474
N4 C6 1.458327
C5 H14 1.089190
C5 H13 1.088709
C5 H12 1.086681
C6 H15 1.089512
C6 H17 1.087938
C6 H16 1.084453
C7 H19 1.089227
C7 H18 1.088883
C7 H20 1.086614

Total SCF energy

Value Units
Total Energy -306.97910667 Eh
Nuclear Repulsion 333.66900953 Eh
Electronic Energy -640.64811620 Eh
One Electron Energy -1063.59666848 Eh
Two Electron Energy 422.94855228 Eh
Potential Energy -611.55678702 Eh
Kinetic Energy 304.57768035 Eh
Virial Ratio 2.00788445
Dispersion correction -0.009590574 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.07164 -0.07893 -0.00729
y -0.71452 0.77955 0.06503
z 1.04118 -1.14031 -0.09912
μ [Debye] 0.30191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -306.97910667 Eh
Nuclear Repulsion 333.66900953 Eh
Zero point vibrational energy 0.18142296 Eh
Dispersion correction -0.009590574 Eh

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