GENERAL INFO

Title: C_14_P_1_14_F_1_P_1_14_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486838
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8FN2
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
C1 N2 1.456610
C1 H7 1.084535
C1 H9 1.089763
C1 H8 1.089705
N2 C3 1.305368
N2 H10 1.010892
C3 F4 1.296536
C3 N5 1.302837
N5 C6 1.466759
N5 H11 1.009393
C6 H13 1.086325
C6 H14 1.084405
C6 H12 1.087608

Total SCF energy

Value Units
Total Energy -327.58005229 Eh
Nuclear Repulsion 259.43868133 Eh
Electronic Energy -587.01873362 Eh
One Electron Energy -950.31400758 Eh
Two Electron Energy 363.29527396 Eh
Potential Energy -652.88907256 Eh
Kinetic Energy 325.30902026 Eh
Virial Ratio 2.00698115

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.49952 -0.88164 0.61788
y -1.39301 1.19866 -0.19435
z -6.94373 6.09658 -0.84715
μ [Debye] 2.71058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -327.58005229 Eh
Dispersion correction -0.00550199 Eh
Final Single Point Energy -327.55690487 Eh
Nuclear Repulsion 259.43868133 Eh
Zero point vibrational energy 0.12435447 Eh
Total enthalpy -327.42422852 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00798891 Eh
Rotational entropy 0.01272946 Eh
Translational entropy 0.01873937 Eh
Final entropy 0.03945774 Eh
Final Gibbs free energy -327.46368626 Eh

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