GENERAL INFO

Title: C_28_P_1_28_F_1_P_1_28_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487018
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F3N2
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
F1 N2 1.334639
N2 F3 1.338814
N2 C4 1.374877
C4 N6 1.293709
C4 F5 1.279044
N6 C7 1.430672
N6 C10 1.433251
C7 H11 1.073299
C7 C8 1.335869
C8 C9 1.450773
C8 H12 1.078060
C9 C10 1.334894
C9 H13 1.078007
C10 H14 1.076088

Total SCF energy

Value Units
Total Energy -600.27601903 Eh
Nuclear Repulsion 549.80153766 Eh
Electronic Energy -1150.07755669 Eh
One Electron Energy -1900.66773915 Eh
Two Electron Energy 750.59018246 Eh
Potential Energy -1196.82641348 Eh
Kinetic Energy 596.55039445 Eh
Virial Ratio 2.00624528

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.59912 12.33106 -1.26806
y 1.23186 -0.91451 0.31736
z -1.07071 0.99380 -0.07692
μ [Debye] 3.32831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -600.27601903 Eh
Dispersion correction -0.00719103 Eh
Final Single Point Energy -600.24666384 Eh
Nuclear Repulsion 549.80153766 Eh
Zero point vibrational energy 0.09470691 Eh
Total enthalpy -600.14276838 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00920427 Eh
Rotational entropy 0.0139664 Eh
Translational entropy 0.01943692 Eh
Final entropy 0.04260759 Eh
Final Gibbs free energy -600.18537597 Eh

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