GENERAL INFO

Title: Si_24_R_1_24_R_1_24_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488455
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2Si
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
N1 Si8 1.786426
N1 C2 1.359126
N1 H16 1.023060
C2 C3 1.425271
C2 C7 1.418486
C3 C4 1.369849
C3 H17 1.084157
C4 C5 1.399076
C4 H18 1.081037
C5 C6 1.409239
C5 H19 1.082321
C6 C7 1.366346
C6 H20 1.081031
C7 H21 1.081354
Si8 N9 1.785526
N9 C10 1.359806
N9 H22 1.023013
C10 C15 1.418505
C10 C11 1.424989
C11 H23 1.084166
C11 C12 1.369871
C12 C13 1.399011
C12 H24 1.081068
C13 H25 1.082307
C13 C14 1.409069
C14 H26 1.081085
C14 C15 1.366454
C15 H27 1.081109

Total SCF energy

Value Units
Total Energy -861.19508573 Eh
Nuclear Repulsion 975.78510816 Eh
Electronic Energy -1836.98019389 Eh
One Electron Energy -3078.97926357 Eh
Two Electron Energy 1241.99906968 Eh
Potential Energy -1717.47692164 Eh
Kinetic Energy 856.28183591 Eh
Virial Ratio 2.00573789

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.44110 0.44878 0.00768
y 2.88009 -2.97194 -0.09185
z -6.08269 6.27076 0.18807
μ [Debye] 0.53235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -861.19508573 Eh
Dispersion correction -0.01926062 Eh
Final Single Point Energy -861.1753034 Eh
Nuclear Repulsion 975.78510816 Eh
Zero point vibrational energy 0.22157723 Eh
Total enthalpy -860.93980253 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01765603 Eh
Rotational entropy 0.01550325 Eh
Translational entropy 0.01993764 Eh
Final entropy 0.05309692 Eh
Final Gibbs free energy -860.99289945 Eh

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