GENERAL INFO

Title: C_16_P_1_16_F_P_1_16_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486865
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12F2N2
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
C1 N2 1.450506
C1 H10 1.090032
C1 H11 1.085920
C1 H12 1.096738
N2 C4 1.408714
N2 C3 1.450781
C3 H14 1.086273
C3 H15 1.090133
C3 H13 1.097073
C4 F5 1.374197
C4 N7 1.408602
C4 F6 1.373621
N7 C9 1.450401
N7 C8 1.450696
C8 H18 1.086719
C8 H17 1.096756
C8 H16 1.090168
C9 H19 1.096676
C9 H21 1.089994
C9 H20 1.085909

Total SCF energy

Value Units
Total Energy -505.93960378 Eh
Nuclear Repulsion 551.53079432 Eh
Electronic Energy -1057.47039809 Eh
One Electron Energy -1788.76562471 Eh
Two Electron Energy 731.29522661 Eh
Potential Energy -1008.39500970 Eh
Kinetic Energy 502.45540593 Eh
Virial Ratio 2.00693434

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.50438 0.47262 -0.03176
y -4.07564 3.78504 -0.29060
z 8.13261 -7.56914 0.56347
μ [Debye] 1.61351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -505.93960378 Eh
Dispersion correction -0.01062068 Eh
Final Single Point Energy -505.89636614 Eh
Nuclear Repulsion 551.53079432 Eh
Zero point vibrational energy 0.18424599 Eh
Total enthalpy -505.70067415 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01315819 Eh
Rotational entropy 0.01368489 Eh
Translational entropy 0.01932905 Eh
Final entropy 0.04617213 Eh
Final Gibbs free energy -505.74684628 Eh

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