GENERAL INFO

Title: Se_28_R_1_28_R_1_28_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488011
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2Se
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 1.331975
N2 F9 1.334162
N2 Se3 1.999933
Se3 N4 1.804770
N4 C5 1.299170
N4 C8 1.506943
C5 H10 1.081989
C5 C6 1.456976
C6 C7 1.409156
C6 H11 1.086345
C7 H12 1.081761
C7 C8 1.346975
C8 H13 1.085421

Total SCF energy

Value Units
Total Energy -2862.49208552 Eh
Nuclear Repulsion 730.54067498 Eh
Electronic Energy -3593.03276050 Eh
One Electron Energy -5393.84777445 Eh
Two Electron Energy 1800.81501395 Eh
Potential Energy -5720.48661615 Eh
Kinetic Energy 2857.99453063 Eh
Virial Ratio 2.00157368

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -20.44876 15.82386 -4.62490
y -7.02178 6.99674 -0.02504
z -0.26091 0.54197 0.28106
μ [Debye] 11.77742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2862.49208552 Eh
Dispersion correction -0.00696278 Eh
Final Single Point Energy -2862.47027015 Eh
Nuclear Repulsion 730.54067498 Eh
Zero point vibrational energy 0.08228052 Eh
Total enthalpy -2862.37795338 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01117359 Eh
Rotational entropy 0.01422905 Eh
Translational entropy 0.01983185 Eh
Final entropy 0.04523449 Eh
Final Gibbs free energy -2862.42318787 Eh

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