GENERAL INFO

Title: Si_34_R_1_34_R_1_34_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488587
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSi
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 2

Bond distances

Atom1 Atom2 Distance
C1 C2 1.407593
C1 Si14 1.729258
C1 C6 1.448980
C2 C3 1.367530
C2 H15 1.081497
C3 C4 1.405956
C3 H16 1.081216
C4 C5 1.379114
C4 H17 1.082391
C5 H18 1.083960
C5 C6 1.388494
C6 O7 1.342252
O7 C8 1.341956
C8 C9 1.388469
C8 C13 1.449372
C9 C10 1.378829
C9 H19 1.083966
C10 H20 1.082359
C10 C11 1.406012
C11 H21 1.081130
C11 C12 1.367538
C12 C13 1.407389
C12 H22 1.081423
C13 Si14 1.729027

Total SCF energy

Value Units
Total Energy -824.48292956 Eh
Nuclear Repulsion 879.93730802 Eh
Electronic Energy -1704.42023759 Eh
One Electron Energy -2839.59245333 Eh
Two Electron Energy 1135.17221574 Eh
Potential Energy -1644.48640062 Eh
Kinetic Energy 820.00347106 Eh
Virial Ratio 2.00546273

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.31733 -0.50458 -0.18725
y 2.63605 -4.18029 -1.54424
z 1.09934 -1.74649 -0.64715
μ [Debye] 4.28242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -824.48292956 Eh
Dispersion correction -0.01586127 Eh
Final Single Point Energy -824.46819583 Eh
Nuclear Repulsion 879.93730802 Eh
Zero point vibrational energy 0.16816414 Eh
Total enthalpy -824.28860687 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01253602 Eh
Rotational entropy 0.0149422 Eh
Translational entropy 0.01982634 Eh
Final entropy 0.04730457 Eh
Final Gibbs free energy -824.33591144 Eh

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