GENERAL INFO

Title: Si_34_P_1_34_F_P_1_34_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488581
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OSi
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
F1 Si2 1.606999
Si2 C12 1.826444
Si2 C4 1.826582
Si2 F3 1.609599
C4 C5 1.394510
C4 C9 1.400895
C5 O10 1.355774
C5 C6 1.395022
C6 H17 1.081930
C6 C7 1.378639
C7 H18 1.081964
C7 C8 1.392892
C8 C9 1.378641
C8 H19 1.081176
C9 H20 1.083062
O10 C11 1.355854
C11 C16 1.395029
C11 C12 1.395104
C12 C13 1.400631
C13 C14 1.378410
C13 H21 1.083125
C14 C15 1.392911
C14 H22 1.081186
C15 H23 1.081978
C15 C16 1.378329
C16 H24 1.081891

Total SCF energy

Value Units
Total Energy -1024.76595259 Eh
Nuclear Repulsion 1178.58875190 Eh
Electronic Energy -2203.35470450 Eh
One Electron Energy -3749.45883582 Eh
Two Electron Energy 1546.10413133 Eh
Potential Energy -2043.55435638 Eh
Kinetic Energy 1018.78840378 Eh
Virial Ratio 2.00586731

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.39778 0.37237 -0.02542
y 10.50703 -9.67022 0.83681
z 3.11760 -2.80684 0.31077
μ [Debye] 2.26986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1024.76595259 Eh
Dispersion correction -0.01730029 Eh
Final Single Point Energy -1024.7464966 Eh
Nuclear Repulsion 1178.5887519 Eh
Zero point vibrational energy 0.17715681 Eh
Total enthalpy -1024.55606674 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01609165 Eh
Rotational entropy 0.01541115 Eh
Translational entropy 0.02007696 Eh
Final entropy 0.05157976 Eh
Final Gibbs free energy -1024.6076465 Eh

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