GENERAL INFO

Title: C_4_P_1_4_F_1_P_1_4_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487210
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H6F
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 F2 1.282334
C1 H9 1.087461
C1 C3 1.373137
C3 C4 1.422923
C3 C8 1.423593
C4 H10 1.083115
C4 C5 1.370826
C5 C6 1.397006
C5 H11 1.080407
C6 C7 1.400888
C6 H12 1.082677
C7 C8 1.368416
C7 H13 1.080506
C8 H14 1.081636

Total SCF energy

Value Units
Total Energy -369.10680371 Eh
Nuclear Repulsion 331.79241870 Eh
Electronic Energy -700.89922241 Eh
One Electron Energy -1147.50767589 Eh
Two Electron Energy 446.60845348 Eh
Potential Energy -735.61424688 Eh
Kinetic Energy 366.50744316 Eh
Virial Ratio 2.00709224

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.55071 6.45346 -0.09725
y -3.08364 2.44990 -0.63374
z -0.13292 0.11144 -0.02149
μ [Debye] 1.63060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -369.10680371 Eh
Dispersion correction -0.00746834 Eh
Final Single Point Energy -369.09242315 Eh
Nuclear Repulsion 331.7924187 Eh
Zero point vibrational energy 0.11353536 Eh
Total enthalpy -368.97173927 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00535006 Eh
Rotational entropy 0.01328291 Eh
Translational entropy 0.01899489 Eh
Final entropy 0.03762786 Eh
Final Gibbs free energy -369.00936713 Eh

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