GENERAL INFO

Title: Si_30_R_1_30_R_1_30_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488539
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2Si
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 H10 1.012847
N1 Si2 1.674655
N1 H9 1.018296
N3 C4 1.342767
N3 C8 1.341812
C4 H11 1.083363
C4 C5 1.380576
C5 C6 1.443849
C5 H12 1.084505
C6 H13 1.118392
C6 C7 1.443655
C6 H14 1.116566
C7 C8 1.380834
C7 H15 1.084459
C8 H16 1.083622

Total SCF energy

Value Units
Total Energy -592.59381329 Eh
Nuclear Repulsion 404.38694616 Eh
Electronic Energy -996.98075945 Eh
One Electron Energy -1589.50362342 Eh
Two Electron Energy 592.52286397 Eh
Potential Energy -1182.40552243 Eh
Kinetic Energy 589.81170915 Eh
Virial Ratio 2.00471694

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -4.03858 2.70159 -1.33699
y 5.00224 -3.79639 1.20586
z 0.79776 -0.63092 0.16684
μ [Debye] 4.59600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -592.59381329 Eh
Dispersion correction -0.00904303 Eh
Final Single Point Energy -592.58052626 Eh
Nuclear Repulsion 404.38694616 Eh
Zero point vibrational energy 0.12859403 Eh
Total enthalpy -592.44241283 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01021016 Eh
Rotational entropy 0.01366866 Eh
Translational entropy 0.0191784 Eh
Final entropy 0.04305721 Eh
Final Gibbs free energy -592.48547004 Eh

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