GENERAL INFO

Title: Si_17_R_1_17_R_1_17_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488359
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Si
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 Si6 1.630675
N1 C2 1.497142
N1 H12 1.015747
C2 C4 1.519744
C2 C3 1.524435
C2 C5 1.527404
C3 H15 1.089798
C3 H13 1.089428
C3 H14 1.089558
C4 H16 1.092295
C4 H17 1.089641
C4 H18 1.089537
C5 H20 1.093995
C5 H21 1.165264
C5 H19 1.093370
Si6 N7 1.630128
N7 C8 1.498318
N7 H22 1.015608
C8 C10 1.527895
C8 C11 1.523855
C8 C9 1.519641
C9 H23 1.089501
C9 H25 1.089624
C9 H24 1.092363
C10 H26 1.095788
C10 H27 1.094154
C10 H28 1.156156
C11 H29 1.089784
C11 H30 1.089603
C11 H31 1.089902

Total SCF energy

Value Units
Total Energy -713.96003786 Eh
Nuclear Repulsion 784.31994121 Eh
Electronic Energy -1498.27997907 Eh
One Electron Energy -2500.76640125 Eh
Two Electron Energy 1002.48642218 Eh
Potential Energy -1423.82895907 Eh
Kinetic Energy 709.86892121 Eh
Virial Ratio 2.00576320

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.23303 -0.23620 -0.00317
y 1.53809 -1.52016 0.01793
z 4.39490 -4.28326 0.11163
μ [Debye] 0.28750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -713.96003786 Eh
Dispersion correction -0.01874005 Eh
Final Single Point Energy -713.93327503 Eh
Nuclear Repulsion 784.31994121 Eh
Zero point vibrational energy 0.28288314 Eh
Total enthalpy -713.63523748 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01914059 Eh
Rotational entropy 0.01468102 Eh
Translational entropy 0.01964218 Eh
Final entropy 0.05346379 Eh
Final Gibbs free energy -713.68870127 Eh

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