GENERAL INFO

Title: Si_4_P_1_4_F_P_1_4_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488687
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2Si
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
Si1 H10 1.477374
Si1 F9 1.609610
Si1 C3 1.850007
Si1 F2 1.609893
C3 C4 1.396572
C3 C8 1.396342
C4 H11 1.083948
C4 C5 1.385646
C5 C6 1.387657
C5 H12 1.081966
C6 C7 1.386541
C6 H13 1.082271
C7 H14 1.082110
C7 C8 1.387045
C8 H15 1.082718

Total SCF energy

Value Units
Total Energy -720.32802688 Eh
Nuclear Repulsion 500.57237068 Eh
Electronic Energy -1220.90039756 Eh
One Electron Energy -1986.68254547 Eh
Two Electron Energy 765.78214791 Eh
Potential Energy -1436.92309996 Eh
Kinetic Energy 716.59507308 Eh
Virial Ratio 2.00520929

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.37152 11.44753 -0.92399
y -0.88462 0.81134 -0.07328
z -2.14271 1.78880 -0.35392
μ [Debye] 2.52188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -720.32802688 Eh
Dispersion correction -0.00837687 Eh
Final Single Point Energy -720.31349406 Eh
Nuclear Repulsion 500.57237068 Eh
Zero point vibrational energy 0.10923221 Eh
Total enthalpy -720.19523274 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00900716 Eh
Rotational entropy 0.01401795 Eh
Translational entropy 0.0193896 Eh
Final entropy 0.04241471 Eh
Final Gibbs free energy -720.23764746 Eh

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