GENERAL INFO

Title: Si_16_P_1_16_F_P_1_16_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488341
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Si
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 N2 1.445345
C1 H10 1.087186
C1 H12 1.094852
C1 H11 1.095472
N2 Si4 1.700204
N2 C3 1.445427
C3 H15 1.089079
C3 H13 1.095016
C3 H14 1.095399
Si4 F5 1.613117
Si4 N7 1.699796
Si4 F6 1.612685
N7 C9 1.445223
N7 C8 1.445025
C8 H16 1.095403
C8 H18 1.087083
C8 H17 1.094973
C9 H21 1.089371
C9 H19 1.095431
C9 H20 1.095037

Total SCF energy

Value Units
Total Energy -757.22390493 Eh
Nuclear Repulsion 631.74431937 Eh
Electronic Energy -1388.96822430 Eh
One Electron Energy -2299.66103599 Eh
Two Electron Energy 910.69281169 Eh
Potential Energy -1510.28802226 Eh
Kinetic Energy 753.06411733 Eh
Virial Ratio 2.00552382

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.71437 -0.66167 0.05270
y -7.91428 7.34762 -0.56666
z -11.64902 10.82312 -0.82589
μ [Debye] 2.54939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -757.22390493 Eh
Dispersion correction -0.01091947 Eh
Final Single Point Energy -757.19450881 Eh
Nuclear Repulsion 631.74431937 Eh
Zero point vibrational energy 0.17804568 Eh
Total enthalpy -757.00336131 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01647949 Eh
Rotational entropy 0.01404677 Eh
Translational entropy 0.01948493 Eh
Final entropy 0.0500112 Eh
Final Gibbs free energy -757.05337251 Eh

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