GENERAL INFO

Title: Se_3_P_1_3_F_P_1_3_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488161
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6F2Se
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 Se2 1.935866
C1 H7 1.086051
C1 H6 1.088140
C1 H8 1.091107
Se2 C5 2.007148
Se2 F4 1.743108
Se2 F3 1.851965
C5 H9 1.090439
C5 H10 1.093328
C5 H11 1.090865

Total SCF energy

Value Units
Total Energy -2679.36311234 Eh
Nuclear Repulsion 441.07909734 Eh
Electronic Energy -3120.44220968 Eh
One Electron Energy -4606.40456705 Eh
Two Electron Energy 1485.96235737 Eh
Potential Energy -5355.13294543 Eh
Kinetic Energy 2675.76983309 Eh
Virial Ratio 2.00134290

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.98099 1.10729 0.12630
y -1.01171 1.64393 0.63222
z -11.20584 9.79757 -1.40827
μ [Debye] 3.93681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2679.36311234 Eh
Dispersion correction -0.00434959 Eh
Final Single Point Energy -2679.3359593 Eh
Nuclear Repulsion 441.07909734 Eh
Zero point vibrational energy 0.08208049 Eh
Total enthalpy -2679.24584609 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00706044 Eh
Rotational entropy 0.01265277 Eh
Translational entropy 0.01941713 Eh
Final entropy 0.03913034 Eh
Final Gibbs free energy -2679.28497643 Eh

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