GENERAL INFO

Title: Si_28_P_1_28_F_1_P_1_28_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488494
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F3N2Si
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 N2 1.338227
N2 Si4 1.690534
N2 F3 1.333726
Si4 F5 1.555762
Si4 N6 1.645418
N6 C7 1.417401
N6 C10 1.419476
C7 H11 1.076617
C7 C8 1.343693
C8 C9 1.436784
C8 H12 1.077765
C9 C10 1.344020
C9 H13 1.077858
C10 H14 1.077875

Total SCF energy

Value Units
Total Energy -851.46610431 Eh
Nuclear Repulsion 626.51253030 Eh
Electronic Energy -1477.97863461 Eh
One Electron Energy -2403.80486725 Eh
Two Electron Energy 925.82623264 Eh
Potential Energy -1698.69889514 Eh
Kinetic Energy 847.23279083 Eh
Virial Ratio 2.00499664

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.23842 14.59705 -0.64137
y 2.52081 -2.31034 0.21047
z 0.05817 0.29620 0.35437
μ [Debye] 1.93784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -851.46610431 Eh
Dispersion correction -0.00743743 Eh
Final Single Point Energy -851.44773436 Eh
Nuclear Repulsion 626.5125303 Eh
Zero point vibrational energy 0.08839516 Eh
Total enthalpy -851.34847291 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01275313 Eh
Rotational entropy 0.0143204 Eh
Translational entropy 0.01958193 Eh
Final entropy 0.04665546 Eh
Final Gibbs free energy -851.39512837 Eh

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