GENERAL INFO

Title: C_11_P_1_11_F_P_1_11_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486805
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F5
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 1.350483
C2 C8 1.499215
C2 F3 1.351340
C2 C4 1.540856
C4 F5 1.330292
C4 F6 1.327168
C4 F7 1.330934
C8 C9 1.389626
C8 C13 1.389924
C9 C10 1.385537
C9 H14 1.081132
C10 C11 1.386510
C10 H15 1.081578
C11 C12 1.386569
C11 H16 1.081823
C12 C13 1.385019
C12 H17 1.081489
C13 H18 1.081255

Total SCF energy

Value Units
Total Energy -805.50901077 Eh
Nuclear Repulsion 871.84832301 Eh
Electronic Energy -1677.35733379 Eh
One Electron Energy -2844.30452292 Eh
Two Electron Energy 1166.94718913 Eh
Potential Energy -1605.99532143 Eh
Kinetic Energy 800.48631066 Eh
Virial Ratio 2.00627456

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.78978 -17.76266 1.02712
y -3.42383 3.31846 -0.10538
z -2.57982 2.28615 -0.29367
μ [Debye] 2.72853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -805.50901077 Eh
Dispersion correction -0.01043981 Eh
Final Single Point Energy -805.4651934 Eh
Nuclear Repulsion 871.84832301 Eh
Zero point vibrational energy 0.12199324 Eh
Total enthalpy -805.33187847 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01273001 Eh
Rotational entropy 0.01467579 Eh
Translational entropy 0.01982517 Eh
Final entropy 0.04723097 Eh
Final Gibbs free energy -805.37910944 Eh

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