GENERAL INFO

Title: Si_4_P_1_4_O_P_1_4_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488690
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6OSi
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 O8 1.522405
Si1 C2 1.837700
Si1 H9 1.486255
C2 C7 1.395708
C2 C3 1.397824
C3 C4 1.384170
C3 H10 1.082968
C4 H11 1.081802
C4 C5 1.389081
C5 H12 1.082203
C5 C6 1.387788
C6 C7 1.386088
C6 H13 1.081842
C7 H14 1.084545

Total SCF energy

Value Units
Total Energy -595.93940563 Eh
Nuclear Repulsion 383.05545273 Eh
Electronic Energy -978.99485836 Eh
One Electron Energy -1576.80674487 Eh
Two Electron Energy 597.81188651 Eh
Potential Energy -1189.01234812 Eh
Kinetic Energy 593.07294249 Eh
Virial Ratio 2.00483324

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.06257 4.48217 -1.58039
y -2.12261 1.07472 -1.04789
z 1.15852 -0.79642 0.36210
μ [Debye] 4.90694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -595.93940563 Eh
Dispersion correction -0.00821351 Eh
Final Single Point Energy -595.93057991 Eh
Nuclear Repulsion 383.05545273 Eh
Zero point vibrational energy 0.10596903 Eh
Total enthalpy -595.81661349 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00708572 Eh
Rotational entropy 0.01359693 Eh
Translational entropy 0.01915518 Eh
Final entropy 0.03983782 Eh
Final Gibbs free energy -595.85645131 Eh

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