GENERAL INFO

Title: Si_29_R_1_29_R_1_29_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488517
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.853307
N1 C5 1.462615
N1 C2 1.315382
C2 H12 1.085237
C2 C3 1.426654
C3 C4 1.351292
C3 H13 1.079746
C4 C5 1.486652
C4 H14 1.082042
C5 H15 1.102480
C5 C8 1.540506
Si6 N7 1.852243
N7 C11 1.315839
N7 C8 1.462734
C8 H16 1.102628
C8 C9 1.486607
C9 H17 1.082123
C9 C10 1.351084
C10 C11 1.426387
C10 H18 1.079810
C11 H19 1.085160

Total SCF energy

Value Units
Total Energy -706.57364768 Eh
Nuclear Repulsion 660.93713427 Eh
Electronic Energy -1367.51078195 Eh
One Electron Energy -2249.12678160 Eh
Two Electron Energy 881.61599965 Eh
Potential Energy -1411.81077249 Eh
Kinetic Energy 705.23712481 Eh
Virial Ratio 2.00189514
MP2 Energy -707.46953749 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.55001 0.54306 -0.00695
y 5.18617 -4.88945 0.29672
z 4.16538 -4.16551 -0.00012
μ [Debye] 0.75442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.57364768 Eh
Dispersion correction -0.0178485 Eh
Final Single Point Energy -707.48738598 Eh
Nuclear Repulsion 660.93713427 Eh
MP2 Energy -707.46953749 Eh

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