GENERAL INFO

Title: C_10_P_1_10_F_P_1_10_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486793
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3
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 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.337424
C2 F3 1.338978
C2 F4 1.336144
C2 C5 1.499062
C5 C6 1.389799
C5 C10 1.389163
C6 C7 1.385176
C6 H11 1.081600
C7 C8 1.386884
C7 H12 1.081555
C8 H13 1.081965
C8 C9 1.386293
C9 C10 1.386426
C9 H14 1.081694
C10 H15 1.081317

Total SCF energy

Value Units
Total Energy -568.16177470 Eh
Nuclear Repulsion 530.06945548 Eh
Electronic Energy -1098.23123018 Eh
One Electron Energy -1833.11554084 Eh
Two Electron Energy 734.88431066 Eh
Potential Energy -1132.65608354 Eh
Kinetic Energy 564.49430884 Eh
Virial Ratio 2.00649690

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.63302 -13.57520 1.05782
y 1.05970 -0.98855 0.07115
z -0.49386 0.44285 -0.05102
μ [Debye] 2.69796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -568.1617747 Eh
Dispersion correction -0.00808652 Eh
Final Single Point Energy -568.13396809 Eh
Nuclear Repulsion 530.06945548 Eh
Zero point vibrational energy 0.10898227 Eh
Total enthalpy -568.01637389 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00817026 Eh
Rotational entropy 0.01394804 Eh
Translational entropy 0.01940829 Eh
Final entropy 0.0415266 Eh
Final Gibbs free energy -568.05790048 Eh

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