GENERAL INFO

Title: Si_34_P_1_34_F_1_P_1_34_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488578
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FOSi
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
F1 Si2 1.573508
Si2 C11 1.764017
Si2 C3 1.762755
C3 C4 1.411690
C3 C8 1.411403
C4 C5 1.392816
C4 O9 1.345237
C5 C6 1.376578
C5 H16 1.081585
C6 H17 1.081586
C6 C7 1.401069
C7 H18 1.080438
C7 C8 1.369579
C8 H19 1.081862
O9 C10 1.345336
C10 C15 1.392892
C10 C11 1.412883
C11 C12 1.411628
C12 C13 1.369696
C12 H20 1.081837
C13 C14 1.400984
C13 H21 1.080447
C14 H22 1.081604
C14 C15 1.376317
C15 H23 1.081625

Total SCF energy

Value Units
Total Energy -924.74908150 Eh
Nuclear Repulsion 1019.91113008 Eh
Electronic Energy -1944.66021158 Eh
One Electron Energy -3274.41382806 Eh
Two Electron Energy 1329.75361648 Eh
Potential Energy -1844.20614455 Eh
Kinetic Energy 919.45706305 Eh
Virial Ratio 2.00575559

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.23517 0.24640 0.01124
y 6.62242 -6.59213 0.03030
z -4.17689 4.16814 -0.00875
μ [Debye] 0.08509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -924.7490815 Eh
Dispersion correction -0.01657916 Eh
Final Single Point Energy -924.73340147 Eh
Nuclear Repulsion 1019.91113008 Eh
Zero point vibrational energy 0.17468824 Eh
Total enthalpy -924.54667227 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01370737 Eh
Rotational entropy 0.01524846 Eh
Translational entropy 0.01995719 Eh
Final entropy 0.04891302 Eh
Final Gibbs free energy -924.59558529 Eh

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