GENERAL INFO

Title: Si_31_R_1_31_R_1_31_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488551
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2Si
Calculation type: Single point Minimum
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 -790.51023736 Eh
Nuclear Repulsion 597.29376463 Eh
Electronic Energy -1387.80400199 Eh
One Electron Energy -2245.98299950 Eh
Two Electron Energy 858.17899751 Eh
Potential Energy -1577.30552375 Eh
Kinetic Energy 786.79528639 Eh
Virial Ratio 2.00472162

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -17.83777 13.01045 -4.82733
y 3.71113 -3.17190 0.53922
z 2.68418 -1.73589 0.94829
μ [Debye] 12.57949

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -790.51023736 Eh
Dispersion correction -0.00936516 Eh
Final Single Point Energy -790.49114113 Eh
Nuclear Repulsion 597.29376463 Eh
Zero point vibrational energy 0.11142167 Eh
Total enthalpy -790.36864648 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01309699 Eh
Rotational entropy 0.01429731 Eh
Translational entropy 0.01953866 Eh
Final entropy 0.04693295 Eh
Final Gibbs free energy -790.41557943 Eh

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