GENERAL INFO

Title: Se_14_P_1_14_F_P_1_14_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487825
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2Se
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 H9 1.085800
C1 H10 1.089207
C1 H8 1.093102
C1 N2 1.452942
N2 Se3 1.807926
N2 H11 1.011868
Se3 N6 1.820156
Se3 F4 1.824353
Se3 F5 1.815030
N6 H12 1.010269
N6 C7 1.451615
C7 H14 1.085516
C7 H13 1.089505
C7 H15 1.093727

Total SCF energy

Value Units
Total Energy -2789.85985854 Eh
Nuclear Repulsion 677.56266114 Eh
Electronic Energy -3467.42251968 Eh
One Electron Energy -5228.07411932 Eh
Two Electron Energy 1760.65159964 Eh
Potential Energy -5575.37082989 Eh
Kinetic Energy 2785.51097135 Eh
Virial Ratio 2.00156125

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.85593 -0.47846 0.37747
y -15.08153 14.39797 -0.68356
z -0.68986 0.53570 -0.15415
μ [Debye] 2.02309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2789.85985854 Eh
Dispersion correction -0.00703091 Eh
Final Single Point Energy -2789.81975562 Eh
Nuclear Repulsion 677.56266114 Eh
Zero point vibrational energy 0.11863372 Eh
Total enthalpy -2789.69070144 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01137751 Eh
Rotational entropy 0.01353565 Eh
Translational entropy 0.01968035 Eh
Final entropy 0.04459352 Eh
Final Gibbs free energy -2789.73529496 Eh

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