GENERAL INFO

Title: Si_23_R_1_23_R_1_23_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488444
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2Si
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 H10 1.013513
N1 H11 1.016980
N1 Si2 1.667721
Si2 N3 1.952878
N3 H12 1.026811
N3 C4 1.300715
C4 C5 1.456238
C4 C9 1.460103
C5 H13 1.084058
C5 C6 1.353713
C6 C7 1.421323
C6 H14 1.081865
C7 H15 1.085259
C7 C8 1.415159
C8 C9 1.356259
C8 H16 1.081969
C9 H17 1.084988

Total SCF energy

Value Units
Total Energy -630.62345865 Eh
Nuclear Repulsion 460.86150218 Eh
Electronic Energy -1091.48496083 Eh
One Electron Energy -1751.50270373 Eh
Two Electron Energy 660.01774290 Eh
Potential Energy -1258.11775975 Eh
Kinetic Energy 627.49430110 Eh
Virial Ratio 2.00498675

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.54059 2.52543 -0.01516
y 0.83776 -1.02056 -0.18280
z -3.22337 2.73978 -0.48359
μ [Debye] 1.31464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.62345865 Eh
Dispersion correction -0.00998773 Eh
Final Single Point Energy -630.61291938 Eh
Nuclear Repulsion 460.86150218 Eh

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