GENERAL INFO

Title: Si_29_R_1_29_R_1_29_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488515
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2Si
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 1.853306
N1 C5 1.462615
N1 C2 1.315383
C2 H12 1.085237
C2 C3 1.426654
C3 C4 1.351292
C3 H13 1.079747
C4 C5 1.486652
C4 H14 1.082042
C5 H15 1.102480
C5 C8 1.540507
Si6 N7 1.852243
N7 C11 1.315839
N7 C8 1.462733
C8 H16 1.102628
C8 C9 1.486607
C9 H17 1.082123
C9 C10 1.351084
C10 C11 1.426386
C10 H18 1.079811
C11 H19 1.085160

Total SCF energy

Value Units
Total Energy -706.70741423 Eh
Nuclear Repulsion 660.93713377 Eh
Electronic Energy -1367.64454800 Eh
One Electron Energy -2248.44382036 Eh
Two Electron Energy 880.79927236 Eh
Potential Energy -1409.77699243 Eh
Kinetic Energy 703.06957820 Eh
Virial Ratio 2.00517422

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.55001 0.53565 -0.01436
y 5.18617 -4.86691 0.31926
z 4.16538 -4.09970 0.06568
μ [Debye] 0.82930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.70741423 Eh
Dispersion correction -0.0132526 Eh
Final Single Point Energy -706.68863967 Eh
Nuclear Repulsion 660.93713377 Eh
Zero point vibrational energy 0.15287448 Eh
Total enthalpy -706.5266068 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00883603 Eh
Rotational entropy 0.0142204 Eh
Translational entropy 0.01953912 Eh
Final entropy 0.04259555 Eh
Final Gibbs free energy -706.56920235 Eh

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