GENERAL INFO

Title: Si_31_R_1_31_R_1_31_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488552
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2Si
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
F1 N2 1.325936
N2 F10 1.333871
N2 Si3 1.717895
N4 C9 1.340633
N4 C5 1.341401
C5 C6 1.383108
C5 H11 1.083355
C6 H12 1.084816
C6 C7 1.441570
C7 C8 1.441340
C7 H14 1.120783
C7 H13 1.118164
C8 C9 1.383549
C8 H15 1.084835
C9 H16 1.083710

Total SCF energy

Value Units
Total Energy -790.51025006 Eh
Nuclear Repulsion 597.32286964 Eh
Electronic Energy -1387.83311969 Eh
One Electron Energy -2246.03852531 Eh
Two Electron Energy 858.20540562 Eh
Potential Energy -1577.30523894 Eh
Kinetic Energy 786.79498888 Eh
Virial Ratio 2.00472202

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -17.83777 13.01172 -4.82606
y 3.71113 -3.17272 0.53840
z 2.68418 -1.73602 0.94816
μ [Debye] 12.57605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -790.51025006 Eh
Dispersion correction -0.00936516 Eh
Final Single Point Energy -790.49114126 Eh
Nuclear Repulsion 597.32286964 Eh

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