GENERAL INFO

Title: C_21_P_1_21_F_P_1_21_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486937
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16F2N2
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
N1 C4 1.400494
N1 H12 1.010391
N1 C2 1.452334
C2 H13 1.092771
C2 C3 1.523505
C2 H14 1.090067
C3 H16 1.090777
C3 H17 1.091727
C3 H15 1.088256
C4 F6 1.381322
C4 F5 1.377072
C4 N7 1.400826
N7 C8 1.456074
N7 C10 1.457996
C8 H18 1.091901
C8 C9 1.526045
C8 H19 1.089248
C9 H22 1.088288
C9 H20 1.090790
C9 H21 1.090627
C10 C11 1.520511
C10 H23 1.088180
C10 H24 1.095985
C11 H25 1.089618
C11 H27 1.090647
C11 H26 1.090917

Total SCF energy

Value Units
Total Energy -584.41290795 Eh
Nuclear Repulsion 740.59855289 Eh
Electronic Energy -1325.01146084 Eh
One Electron Energy -2270.76867584 Eh
Two Electron Energy 945.75721499 Eh
Potential Energy -1164.66725220 Eh
Kinetic Energy 580.25434424 Eh
Virial Ratio 2.00716679

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.34303 4.36661 0.02359
y -11.17711 10.54279 -0.63432
z -4.23566 4.16808 -0.06758
μ [Debye] 1.62254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -584.41290795 Eh
Dispersion correction -0.01474066 Eh
Final Single Point Energy -584.36522465 Eh
Nuclear Repulsion 740.59855289 Eh
Zero point vibrational energy 0.24339716 Eh
Total enthalpy -584.10799357 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01759241 Eh
Rotational entropy 0.01444689 Eh
Translational entropy 0.01959087 Eh
Final entropy 0.05163016 Eh
Final Gibbs free energy -584.15962374 Eh

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