GENERAL INFO

Title: Se_16_P_1_16_F_P_1_16_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487849
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Se
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 H12 1.091565
C1 H11 1.093934
C1 H10 1.086352
C1 N2 1.450780
N2 Se4 1.823606
N2 C3 1.453441
C3 H14 1.096644
C3 H15 1.087116
C3 H13 1.091003
Se4 F6 1.830232
Se4 N7 1.822808
Se4 F5 1.830385
N7 C9 1.453067
N7 C8 1.450749
C8 H18 1.093881
C8 H16 1.086599
C8 H17 1.091494
C9 H21 1.087235
C9 H20 1.091058
C9 H19 1.096463

Total SCF energy

Value Units
Total Energy -2868.30284559 Eh
Nuclear Repulsion 940.50750477 Eh
Electronic Energy -3808.81035036 Eh
One Electron Energy -5857.58756547 Eh
Two Electron Energy 2048.77721511 Eh
Potential Energy -5731.54055191 Eh
Kinetic Energy 2863.23770632 Eh
Virial Ratio 2.00176903

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.39971 -0.38711 0.01260
y -2.81916 2.73687 -0.08230
z -16.68760 16.19062 -0.49698
μ [Debye] 1.28082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2868.30284559 Eh
Dispersion correction -0.01168786 Eh
Final Single Point Energy -2868.25966092 Eh
Nuclear Repulsion 940.50750477 Eh
Zero point vibrational energy 0.17645267 Eh
Total enthalpy -2868.0703386 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0154377 Eh
Rotational entropy 0.01408147 Eh
Translational entropy 0.01988866 Eh
Final entropy 0.04940783 Eh
Final Gibbs free energy -2868.11974642 Eh

Report data Creative Commons License
This HTML file Creative Commons License