GENERAL INFO

Title: Se_3_P_1_3_F_1_P_1_3_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488158
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6FSe
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 H5 1.090227
C1 Se2 1.925956
C1 H7 1.089420
C1 H6 1.092121
Se2 F3 1.703557
Se2 C4 1.927602
C4 H9 1.089745
C4 H8 1.089633
C4 H10 1.093096

Total SCF energy

Value Units
Total Energy -2579.46276660 Eh
Nuclear Repulsion 312.87466457 Eh
Electronic Energy -2892.33743117 Eh
One Electron Energy -4195.79253008 Eh
Two Electron Energy 1303.45509891 Eh
Potential Energy -5155.94384968 Eh
Kinetic Energy 2576.48108308 Eh
Virial Ratio 2.00115727

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.51210 -0.49079 0.02130
y -9.49628 8.13570 -1.36058
z 3.17291 -3.55673 -0.38382
μ [Debye] 3.59370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2579.4627666 Eh
Dispersion correction -0.00369536 Eh
Final Single Point Energy -2579.44352363 Eh
Nuclear Repulsion 312.87466457 Eh
Zero point vibrational energy 0.0795396 Eh
Total enthalpy -2579.35687038 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00572318 Eh
Rotational entropy 0.0121605 Eh
Translational entropy 0.01922117 Eh
Final entropy 0.03710485 Eh
Final Gibbs free energy -2579.39397523 Eh

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