GENERAL INFO

Title: C_31_P_1_31_F_P_1_31_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487069
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F4N2
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 N2 1.370272
N2 F3 1.369692
N2 C4 1.498727
C4 F6 1.335405
C4 F5 1.334797
C4 N7 1.397066
N7 C8 1.403690
N7 C12 1.403382
C8 H13 1.078673
C8 C9 1.326945
C9 C10 1.497453
C9 H14 1.081489
C10 H16 1.095841
C10 H15 1.097116
C10 C11 1.497392
C11 H17 1.081416
C11 C12 1.326958
C12 H18 1.078486

Total SCF energy

Value Units
Total Energy -739.49090135 Eh
Nuclear Repulsion 797.70237536 Eh
Electronic Energy -1537.19327671 Eh
One Electron Energy -2603.59547259 Eh
Two Electron Energy 1066.40219588 Eh
Potential Energy -1474.33960014 Eh
Kinetic Energy 734.84869879 Eh
Virial Ratio 2.00631722

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.13241 17.37992 -0.75248
y 3.39049 -3.30681 0.08368
z -0.94054 0.81660 -0.12395
μ [Debye] 1.95007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.49090135 Eh
Dispersion correction -0.01030144 Eh
Final Single Point Energy -739.44607392 Eh
Nuclear Repulsion 797.70237536 Eh
Zero point vibrational energy 0.12772228 Eh
Total enthalpy -739.30730255 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01237605 Eh
Rotational entropy 0.0144215 Eh
Translational entropy 0.01972029 Eh
Final entropy 0.04651784 Eh
Final Gibbs free energy -739.35382039 Eh

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