GENERAL INFO

Title: C_28_R_1_28_R_1_28_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487027
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F2N2
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.299206
N2 C4 1.234322
N2 F3 1.298820
C4 N5 1.240208
N5 C9 1.464436
N5 C6 1.455547
C6 H10 1.079988
C6 C7 1.332313
C7 H11 1.082860
C7 C8 1.490468
C8 C9 1.330462
C8 H12 1.082835
C9 H13 1.080007

Total SCF energy

Value Units
Total Energy -500.00222649 Eh
Nuclear Repulsion 422.90932432 Eh
Electronic Energy -922.91155081 Eh
One Electron Energy -1495.42356149 Eh
Two Electron Energy 572.51201068 Eh
Potential Energy -996.93857988 Eh
Kinetic Energy 496.93635339 Eh
Virial Ratio 2.00616955

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -13.53889 11.72842 -1.81047
y -0.06439 0.06032 -0.00407
z -1.11952 0.97021 -0.14931
μ [Debye] 4.61748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -500.00222649 Eh
Dispersion correction -0.00628609 Eh
Final Single Point Energy -499.98531375 Eh
Nuclear Repulsion 422.90932432 Eh
Zero point vibrational energy 0.08753338 Eh
Total enthalpy -499.88877674 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00893594 Eh
Rotational entropy 0.01377533 Eh
Translational entropy 0.01924388 Eh
Final entropy 0.04195515 Eh
Final Gibbs free energy -499.93073189 Eh

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