GENERAL INFO

Title: Si_30_P_1_30_F_P_1_30_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488533
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2Si
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
N1 H11 1.005474
N1 H12 1.005896
N1 Si2 1.692513
Si2 F4 1.604905
Si2 N5 1.721067
Si2 F3 1.605403
N5 C10 1.401393
N5 C6 1.401248
C6 C7 1.329351
C6 H13 1.080605
C7 C8 1.499361
C7 H14 1.081847
C8 H16 1.096570
C8 C9 1.498944
C8 H15 1.097525
C9 C10 1.328909
C9 H17 1.081828
C10 H18 1.081675

Total SCF energy

Value Units
Total Energy -792.82040542 Eh
Nuclear Repulsion 647.20428194 Eh
Electronic Energy -1440.02468737 Eh
One Electron Energy -2378.36799773 Eh
Two Electron Energy 938.34331036 Eh
Potential Energy -1581.28920978 Eh
Kinetic Energy 788.46880435 Eh
Virial Ratio 2.00551905

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.64202 -12.82826 -0.18624
y 4.65456 -4.02219 0.63237
z -4.27854 3.53871 -0.73983
μ [Debye] 2.51872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -792.82040542 Eh
Dispersion correction -0.01016121 Eh
Final Single Point Energy -792.79866623 Eh
Nuclear Repulsion 647.20428194 Eh
Zero point vibrational energy 0.13897933 Eh
Total enthalpy -792.64854008 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01252812 Eh
Rotational entropy 0.01426142 Eh
Translational entropy 0.01955637 Eh
Final entropy 0.04634591 Eh
Final Gibbs free energy -792.69488599 Eh

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