GENERAL INFO

Title: Se_31_R_1_31_R_1_31_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488059
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2Se
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.342461
N2 F3 1.342315
N2 Se4 1.940765
Se4 N5 1.865783
N5 C10 1.360030
N5 C6 1.368226
C6 C7 1.366857
C6 H11 1.084230
C7 C8 1.448516
C7 H12 1.084717
C8 C9 1.446050
C8 H13 1.115487
C8 H14 1.115582
C9 C10 1.372962
C9 H15 1.084806
C10 H16 1.080716

Total SCF energy

Value Units
Total Energy -2901.80105173 Eh
Nuclear Repulsion 844.79898953 Eh
Electronic Energy -3746.60004126 Eh
One Electron Energy -5673.85541847 Eh
Two Electron Energy 1927.25537720 Eh
Potential Energy -5798.70545942 Eh
Kinetic Energy 2896.90440769 Eh
Virial Ratio 2.00169030

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -29.48582 23.69807 -5.78775
y -0.00388 -0.96308 -0.96697
z 8.22142 -7.81789 0.40352
μ [Debye] 14.95042

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2901.80105173 Eh
Dispersion correction -0.00922812 Eh
Final Single Point Energy -2901.77367127 Eh
Nuclear Repulsion 844.79898953 Eh
Zero point vibrational energy 0.11147189 Eh
Total enthalpy -2901.65146194 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01213634 Eh
Rotational entropy 0.01454597 Eh
Translational entropy 0.01992924 Eh
Final entropy 0.04661156 Eh
Final Gibbs free energy -2901.6980735 Eh

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