GENERAL INFO

Title: Si_19_P_1_19_F_1_P_1_19_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488374
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
N1 H8 1.009997
N1 Si2 1.643896
N1 H7 1.011319
Si2 F3 1.566662
Si2 N4 1.635135
N4 H9 1.013010
N4 C5 1.483015
C5 C6 1.513959
C5 H10 1.089598
C5 H11 1.089201
C6 H12 1.090163
C6 H14 1.088977
C6 H13 1.089448

Total SCF energy

Value Units
Total Energy -578.76860742 Eh
Nuclear Repulsion 315.01681300 Eh
Electronic Energy -893.78542042 Eh
One Electron Energy -1411.30709996 Eh
Two Electron Energy 517.52167954 Eh
Potential Energy -1154.74716572 Eh
Kinetic Energy 575.97855831 Eh
Virial Ratio 2.00484402

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.02272 9.95987 0.93714
y 5.21392 -3.97187 1.24205
z -1.17997 0.84564 -0.33433
μ [Debye] 4.04513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.76860742 Eh
Dispersion correction -0.00592443 Eh
Final Single Point Energy -578.75423999 Eh
Nuclear Repulsion 315.016813 Eh
Zero point vibrational energy 0.11722854 Eh
Total enthalpy -578.62791569 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00917003 Eh
Rotational entropy 0.01316413 Eh
Translational entropy 0.0189695 Eh
Final entropy 0.04130366 Eh
Final Gibbs free energy -578.66921935 Eh

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