GENERAL INFO

Title: Si_29_R_1_29_R_1_29_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488516
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2Si
Calculation type: Geometry optimization
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 -706.58507671 Eh
Nuclear Repulsion 614.74836504 Eh
Electronic Energy -1321.33344175 Eh
One Electron Energy -2156.68516797 Eh
Two Electron Energy 835.35172622 Eh
Potential Energy -1409.46919725 Eh
Kinetic Energy 702.88412053 Eh
Virial Ratio 2.00526539

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.55001 0.53570 -0.01431
y 5.18617 -4.86690 0.31927
z 4.16538 -4.09966 0.06572
μ [Debye] 0.82933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.58507671 Eh
Dispersion correction -0.0132526 Eh
Final Single Point Energy -706.68863971 Eh
Nuclear Repulsion 614.74836504 Eh

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