GENERAL INFO

Title: C_27_P_1_27_F_1_P_1_27_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487006
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6FN2
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
N1 H9 1.011819
N1 H10 1.008889
N1 C2 1.301356
C2 N4 1.315445
C2 F3 1.291250
N4 C8 1.410515
N4 C5 1.415266
C5 H11 1.076082
C5 C6 1.341516
C6 H12 1.077474
C6 C7 1.442038
C7 C8 1.342279
C7 H13 1.077696
C8 H14 1.076842

Total SCF energy

Value Units
Total Energy -402.37712941 Eh
Nuclear Repulsion 367.20581137 Eh
Electronic Energy -769.58294078 Eh
One Electron Energy -1263.70353897 Eh
Two Electron Energy 494.12059819 Eh
Potential Energy -801.96837196 Eh
Kinetic Energy 399.59124255 Eh
Virial Ratio 2.00697184

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.70904 -4.17385 -1.46480
y -4.87456 4.07719 -0.79737
z 0.10218 -0.11371 -0.01153
μ [Debye] 4.23923

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -402.37712941 Eh
Dispersion correction -0.00698236 Eh
Final Single Point Energy -402.35771552 Eh
Nuclear Repulsion 367.20581137 Eh
Zero point vibrational energy 0.11318953 Eh
Total enthalpy -402.23695046 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0061649 Eh
Rotational entropy 0.01322583 Eh
Translational entropy 0.01904578 Eh
Final entropy 0.03843651 Eh
Final Gibbs free energy -402.27538697 Eh

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