GENERAL INFO

Title: Si_28_P_1_28_F_P_1_28_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488497
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2Si
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
F1 N2 1.384741
N2 F3 1.384582
N2 Si4 1.802438
Si4 N7 1.713083
Si4 F6 1.587955
Si4 F5 1.586386
N7 C8 1.385504
N7 C11 1.386362
C8 C9 1.358424
C8 H12 1.077169
C9 C10 1.423412
C9 H13 1.077615
C10 C11 1.357922
C10 H14 1.077598
C11 H15 1.077407

Total SCF energy

Value Units
Total Energy -951.55423427 Eh
Nuclear Repulsion 778.47320656 Eh
Electronic Energy -1730.02744082 Eh
One Electron Energy -2863.60187677 Eh
Two Electron Energy 1133.57443595 Eh
Potential Energy -1898.17118495 Eh
Kinetic Energy 946.61695068 Eh
Virial Ratio 2.00521571

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.15703 -12.73747 0.41956
y 5.30445 -4.92659 0.37786
z 1.17011 -1.29511 -0.12500
μ [Debye] 1.46994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -951.55423427 Eh
Dispersion correction -0.00819304 Eh
Final Single Point Energy -951.52963416 Eh
Nuclear Repulsion 778.47320656 Eh
Zero point vibrational energy 0.09139995 Eh
Total enthalpy -951.42657487 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01414079 Eh
Rotational entropy 0.01445334 Eh
Translational entropy 0.01973613 Eh
Final entropy 0.04833026 Eh
Final Gibbs free energy -951.47490513 Eh

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