GENERAL INFO

Title: Si_36_P_1_36_F_1_P_1_36_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488602
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2Si
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 1

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.591990
Si2 P3 2.169217
Si2 P6 2.173276
P3 C5 1.843280
P3 C4 1.843742
C4 H11 1.087128
C4 H10 1.088288
C4 H9 1.089644
C5 H13 1.088492
C5 H14 1.087019
C5 H12 1.089827
P6 C7 1.844234
P6 C8 1.844987
C7 H16 1.088249
C7 H17 1.087093
C7 H15 1.089748
C8 H20 1.088526
C8 H19 1.087224
C8 H18 1.089887

Total SCF energy

Value Units
Total Energy -1229.81872281 Eh
Nuclear Repulsion 640.24652045 Eh
Electronic Energy -1870.06524326 Eh
One Electron Energy -2956.82849933 Eh
Two Electron Energy 1086.76325607 Eh
Potential Energy -2456.05286147 Eh
Kinetic Energy 1226.23413866 Eh
Virial Ratio 2.00292325

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76899 0.70898 -0.06001
y -9.17090 8.32875 -0.84215
z 0.03144 -0.02924 0.00220
μ [Debye] 2.14601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1229.81872281 Eh
Dispersion correction -0.01145545 Eh
Final Single Point Energy -1229.81332297 Eh
Nuclear Repulsion 640.24652045 Eh
Zero point vibrational energy 0.16182824 Eh
Total enthalpy -1229.63688438 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01997783 Eh
Rotational entropy 0.01447866 Eh
Translational entropy 0.01961584 Eh
Final entropy 0.05407233 Eh
Final Gibbs free energy -1229.69095671 Eh

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