GENERAL INFO

Title: 4_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292135
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H12FN2
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 1.460915
C1 H11 1.088929
C1 H9 1.088616
C1 H10 1.085519
N2 C8 1.466703
N2 C3 1.308092
C3 F4 1.308743
C3 N5 1.308357
N5 C7 1.466681
N5 C6 1.460882
C6 H12 1.088693
C6 H13 1.088665
C6 H14 1.085434
C7 H16 1.089067
C7 H17 1.087650
C7 H15 1.084780
C8 H20 1.089114
C8 H19 1.087859
C8 H18 1.084644

Total SCF energy

Value Units
Total Energy -406.03306542 Eh
Nuclear Repulsion 427.84011528 Eh
Electronic Energy -833.87318070 Eh
One Electron Energy -1388.45666118 Eh
Two Electron Energy 554.58348048 Eh
Potential Energy -809.11799449 Eh
Kinetic Energy 403.08492907 Eh
Virial Ratio 2.00731393
Dispersion correction -0.009801556 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.33244 0.29329 -0.03915
y 7.82886 -6.99851 0.83035
z -1.91117 1.71057 -0.20059
μ [Debye] 2.17356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -406.03306542 Eh
Final Single Point Energy -406.0018316
Nuclear Repulsion 427.84011528 Eh
Zero point vibrational energy 0.1734114 Eh
Dispersion correction -0.009801556 Eh
Total enthalpy -405.81732558 Eh
Final Gibbs free energy -405.86273385 Eh

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