GENERAL INFO

Title: Si_5_P_1_5_F_P_1_5_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488699
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2Si
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 0

Bond distances

Atom1 Atom2 Distance
C1 H11 1.090191
C1 H12 1.090361
C1 H13 1.090909
C1 Si2 1.855055
Si2 C5 1.853068
Si2 F3 1.611558
Si2 F4 1.613033
C5 C6 1.396689
C5 C10 1.395373
C6 C7 1.385912
C6 H14 1.083972
C7 H15 1.082124
C7 C8 1.387339
C8 C9 1.386811
C8 H16 1.082239
C9 H17 1.082089
C9 C10 1.387107
C10 H18 1.083002

Total SCF energy

Value Units
Total Energy -759.57916625 Eh
Nuclear Repulsion 601.79760535 Eh
Electronic Energy -1361.37677160 Eh
One Electron Energy -2241.23926010 Eh
Two Electron Energy 879.86248851 Eh
Potential Energy -1515.05895078 Eh
Kinetic Energy 755.47978453 Eh
Virial Ratio 2.00542620

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.44756 -5.96348 0.48407
y 8.47627 -7.67873 0.79754
z 3.02588 -2.71597 0.30991
μ [Debye] 2.49880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -759.57916625 Eh
Dispersion correction -0.01017046 Eh
Final Single Point Energy -759.5652246 Eh
Nuclear Repulsion 601.79760535 Eh
Zero point vibrational energy 0.13838582 Eh
Total enthalpy -759.41589328 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01261396 Eh
Rotational entropy 0.01430181 Eh
Translational entropy 0.01952108 Eh
Final entropy 0.04643685 Eh
Final Gibbs free energy -759.46233013 Eh

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