GENERAL INFO

Title: Si_27_R_1_27_R_1_27_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488492
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2Si
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 H9 1.021865
N1 Si2 1.621512
N1 H8 1.021550
Si2 C7 1.846729
Si2 N3 1.712613
N3 C7 1.516042
N3 C4 1.335173
C4 H10 1.084898
C4 C5 1.413231
C5 H11 1.081721
C5 C6 1.367579
C6 H12 1.082933
C6 C7 1.452867
C7 H13 1.100323

Total SCF energy

Value Units
Total Energy -553.24738572 Eh
Nuclear Repulsion 320.81852876 Eh
Electronic Energy -874.06591448 Eh
One Electron Energy -1371.66255199 Eh
Two Electron Energy 497.59663751 Eh
Potential Energy -1103.37235534 Eh
Kinetic Energy 550.12496962 Eh
Virial Ratio 2.00567583

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.40036 1.66851 1.26815
y 0.03196 -0.31477 -0.28280
z 1.02753 -0.63008 0.39745
μ [Debye] 3.45361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.24738572 Eh
Dispersion correction -0.00665192 Eh
Final Single Point Energy -553.31638466 Eh
Nuclear Repulsion 320.81852876 Eh

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