GENERAL INFO

Title: Si_20_R_1_20_R_1_20_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488408
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Si
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 Si4 1.637662
N1 H8 1.016479
N1 C2 1.473608
C2 H9 1.089143
C2 H10 1.090408
C2 C3 1.515810
C3 H12 1.140432
C3 H13 1.097919
C3 H11 1.095520
Si4 N5 1.637654
N5 C6 1.473693
N5 H14 1.016573
C6 C7 1.515899
C6 H16 1.089273
C6 H15 1.090422
C7 H18 1.095561
C7 H17 1.141536
C7 H19 1.097541

Total SCF energy

Value Units
Total Energy -556.98571354 Eh
Nuclear Repulsion 399.42400700 Eh
Electronic Energy -956.40972054 Eh
One Electron Energy -1530.75708616 Eh
Two Electron Energy 574.34736562 Eh
Potential Energy -1111.25058188 Eh
Kinetic Energy 554.26486834 Eh
Virial Ratio 2.00490893

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.02588 0.01408 -0.01180
y -0.50952 0.52723 0.01771
z 0.28332 -0.28735 -0.00403
μ [Debye] 0.05505

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.98571354 Eh
Dispersion correction -0.00952014 Eh
Final Single Point Energy -556.96574653 Eh
Nuclear Repulsion 399.424007 Eh

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