GENERAL INFO

Title: Si_30_R_1_30_R_1_30_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488540
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2Si
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 1.012847
N1 Si2 1.674655
N1 H9 1.018296
N3 C4 1.342767
N3 C8 1.341812
C4 H11 1.083363
C4 C5 1.380576
C5 C6 1.443849
C5 H12 1.084505
C6 H13 1.118392
C6 C7 1.443655
C6 H14 1.116566
C7 C8 1.380834
C7 H15 1.084459
C8 H16 1.083622

Total SCF energy

Value Units
Total Energy -592.59377714 Eh
Nuclear Repulsion 403.97639000 Eh
Electronic Energy -996.57016714 Eh
One Electron Energy -1588.70424139 Eh
Two Electron Energy 592.13407426 Eh
Potential Energy -1182.40312637 Eh
Kinetic Energy 589.80934924 Eh
Virial Ratio 2.00472089

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -4.03858 2.70159 -1.33699
y 5.00224 -3.79646 1.20578
z 0.79776 -0.63094 0.16682
μ [Debye] 4.59586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -592.59377714 Eh
Dispersion correction -0.00904303 Eh
Final Single Point Energy -592.58052624 Eh
Nuclear Repulsion 403.97639 Eh

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