GENERAL INFO

Title: Si_33_R_1_33_R_1_33_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488575
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8Si
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 Si13 1.949871
C1 C6 1.468168
C1 C2 1.366245
C2 H14 1.083221
C2 C3 1.412348
C3 H15 1.085019
C3 C4 1.419991
C4 H16 1.081942
C4 C5 1.360934
C5 C6 1.440297
C5 H17 1.081807
C6 C7 1.383964
C7 C12 1.468442
C7 C8 1.440246
C8 C9 1.360908
C8 H18 1.081857
C9 H19 1.081963
C9 C10 1.420157
C10 H20 1.085048
C10 C11 1.412405
C11 C12 1.366297
C11 H21 1.083197
C12 Si13 1.950070

Total SCF energy

Value Units
Total Energy -749.40846046 Eh
Nuclear Repulsion 752.34424978 Eh
Electronic Energy -1501.75271024 Eh
One Electron Energy -2484.97566563 Eh
Two Electron Energy 983.22295540 Eh
Potential Energy -1494.81996853 Eh
Kinetic Energy 745.41150807 Eh
Virial Ratio 2.00536207

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.27535 -1.03346 0.24188
y 6.26712 -5.07175 1.19537
z 1.35921 -1.10947 0.24974
μ [Debye] 3.16428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -749.40846046 Eh
Dispersion correction -0.01585886 Eh
Final Single Point Energy -749.39934937 Eh
Nuclear Repulsion 752.34424978 Eh
Zero point vibrational energy 0.16301444 Eh
Total enthalpy -749.22514803 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01282008 Eh
Rotational entropy 0.01480706 Eh
Translational entropy 0.01970592 Eh
Final entropy 0.04733306 Eh
Final Gibbs free energy -749.27248108 Eh

Report data Creative Commons License
This HTML file Creative Commons License