GENERAL INFO

Title: C_21_P_1_21_F_1_P_1_21_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486934
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16FN2
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
N1 H11 1.008063
N1 C2 1.310197
N1 C9 1.473644
C2 F3 1.303001
C2 N4 1.303026
N4 C7 1.468463
N4 C5 1.477114
C5 C6 1.516187
C5 H13 1.087533
C5 H12 1.089943
C6 H15 1.088978
C6 H16 1.089918
C6 H14 1.088978
C7 H18 1.092380
C7 H17 1.088955
C7 C8 1.518677
C8 H20 1.089310
C8 H19 1.088771
C8 H21 1.090373
C9 H22 1.087985
C9 H23 1.088369
C9 C10 1.516299
C10 H24 1.089191
C10 H26 1.089369
C10 H25 1.088954

Total SCF energy

Value Units
Total Energy -484.51800645 Eh
Nuclear Repulsion 596.83963721 Eh
Electronic Energy -1081.35764367 Eh
One Electron Energy -1828.38829886 Eh
Two Electron Energy 747.03065520 Eh
Potential Energy -965.41391924 Eh
Kinetic Energy 480.89591279 Eh
Virial Ratio 2.00753197

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.99660 1.99725 0.00065
y 6.64815 -6.02408 0.62407
z 1.81635 -1.24127 0.57508
μ [Debye] 2.15707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -484.51800645 Eh
Dispersion correction -0.01343649 Eh
Final Single Point Energy -484.48226108 Eh
Nuclear Repulsion 596.83963721 Eh
Zero point vibrational energy 0.241415 Eh
Total enthalpy -484.22764978 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0166973 Eh
Rotational entropy 0.01434098 Eh
Translational entropy 0.01941897 Eh
Final entropy 0.05045724 Eh
Final Gibbs free energy -484.27810703 Eh

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