GENERAL INFO

Title: Si_14_P_1_14_F_1_P_1_14_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488314
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8FN2Si
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
C1 N2 1.471702
C1 H7 1.087309
C1 H8 1.086305
C1 H9 1.087321
N2 Si3 1.640763
N2 H10 1.011793
Si3 F4 1.568118
Si3 N5 1.640674
N5 C6 1.471593
N5 H11 1.011688
C6 H14 1.087305
C6 H13 1.087195
C6 H12 1.086287

Total SCF energy

Value Units
Total Energy -578.75760181 Eh
Nuclear Repulsion 318.05816053 Eh
Electronic Energy -896.81576234 Eh
One Electron Energy -1417.24055190 Eh
Two Electron Energy 520.42478956 Eh
Potential Energy -1154.73060849 Eh
Kinetic Energy 575.97300668 Eh
Virial Ratio 2.00483459

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.67271 0.48761 -0.18510
y 0.93957 -0.71499 0.22458
z 4.39408 -3.14284 1.25124
μ [Debye] 3.26530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.75760181 Eh
Dispersion correction -0.00574124 Eh
Final Single Point Energy -578.74136885 Eh
Nuclear Repulsion 318.05816053 Eh
Zero point vibrational energy 0.11769914 Eh
Total enthalpy -578.61420408 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01033473 Eh
Rotational entropy 0.01306172 Eh
Translational entropy 0.0189695 Eh
Final entropy 0.04236595 Eh
Final Gibbs free energy -578.65657003 Eh

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