GENERAL INFO

Title: Si_11_P_1_11_F_P_1_11_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488281
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5Si
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
F1 Si2 1.602407
Si2 C8 1.837214
Si2 F3 1.602918
Si2 C4 1.916680
C4 F6 1.341312
C4 F5 1.346027
C4 F7 1.337525
C8 C9 1.397502
C8 C13 1.396303
C9 C10 1.384881
C9 H14 1.082987
C10 C11 1.387533
C10 H15 1.081687
C11 H16 1.082103
C11 C12 1.386584
C12 H17 1.081754
C12 C13 1.385986
C13 H18 1.082529

Total SCF energy

Value Units
Total Energy -1056.74716918 Eh
Nuclear Repulsion 954.45093658 Eh
Electronic Energy -2011.19810577 Eh
One Electron Energy -3360.11950589 Eh
Two Electron Energy 1348.92140012 Eh
Potential Energy -2107.90383933 Eh
Kinetic Energy 1051.15667014 Eh
Virial Ratio 2.00531843

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.20263 -19.89382 1.30881
y 4.09757 -3.79861 0.29896
z 1.72355 -1.56036 0.16319
μ [Debye] 3.43755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1056.74716918 Eh
Dispersion correction -0.0105661 Eh
Final Single Point Energy -1056.71825767 Eh
Nuclear Repulsion 954.45093658 Eh
Zero point vibrational energy 0.11545802 Eh
Total enthalpy -1056.58974259 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01676529 Eh
Rotational entropy 0.0150032 Eh
Translational entropy 0.01993674 Eh
Final entropy 0.05170523 Eh
Final Gibbs free energy -1056.64144781 Eh

Report data Creative Commons License
This HTML file Creative Commons License