GENERAL INFO

Title: Si_16_R_1_16_R_1_16_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488348
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
C1 N2 1.494469
C1 H10 1.088653
C1 H9 1.088739
C1 H8 1.088655
N2 Si4 1.612851
N2 C3 1.494329
C3 H12 1.088846
C3 H13 1.088664
C3 H11 1.088887
Si4 N5 1.612816
N5 C7 1.494183
N5 C6 1.494655
C6 H16 1.088818
C6 H15 1.088691
C6 H14 1.088723
C7 H18 1.088690
C7 H17 1.088669
C7 H19 1.088614

Total SCF energy

Value Units
Total Energy -556.94928529 Eh
Nuclear Repulsion 378.47560328 Eh
Electronic Energy -935.42488856 Eh
One Electron Energy -1489.06283278 Eh
Two Electron Energy 553.63794421 Eh
Potential Energy -1111.19092487 Eh
Kinetic Energy 554.24163958 Eh
Virial Ratio 2.00488532

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00351 0.00389 0.00038
y 0.01055 -0.01091 -0.00036
z 0.06464 -0.06963 -0.00498
μ [Debye] 0.01273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.94928529 Eh
Dispersion correction -0.00888304 Eh
Final Single Point Energy -556.92981818 Eh
Nuclear Repulsion 378.47560328 Eh

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