GENERAL INFO

Title: S_28_P_1_28_F_P_1_28_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487513
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2S
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 1.348523
N2 F3 1.371733
N2 S4 1.849586
S4 N7 1.687133
S4 F5 1.686995
S4 F6 1.677650
N7 C8 1.391866
N7 C11 1.390789
C8 H12 1.072293
C8 C9 1.354583
C9 C10 1.423566
C9 H13 1.077477
C10 C11 1.354901
C10 H14 1.077617
C11 H15 1.072152

Total SCF energy

Value Units
Total Energy -1059.90101863 Eh
Nuclear Repulsion 824.33361289 Eh
Electronic Energy -1884.23463151 Eh
One Electron Energy -3102.84496112 Eh
Two Electron Energy 1218.61032961 Eh
Potential Energy -2115.05882724 Eh
Kinetic Energy 1055.15780861 Eh
Virial Ratio 2.00449526

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.47545 -13.88500 0.59045
y 2.04888 -1.97318 0.07570
z 3.00031 -3.05603 -0.05572
μ [Debye] 1.51969

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1059.90101863 Eh
Dispersion correction -0.00871073 Eh
Final Single Point Energy -1059.8646766 Eh
Nuclear Repulsion 824.33361289 Eh
Zero point vibrational energy 0.09173367 Eh
Total enthalpy -1059.76198224 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0123208 Eh
Rotational entropy 0.01438424 Eh
Translational entropy 0.01976636 Eh
Final entropy 0.0464714 Eh
Final Gibbs free energy -1059.80845364 Eh

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