GENERAL INFO

Title: S_19_P_1_19_F_1_P_1_19_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487390
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8FN2S
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 1.012980
N1 H7 1.014727
N1 S2 1.601665
S2 N4 1.589379
S2 F3 1.612003
N4 H9 1.016305
N4 C5 1.483363
C5 H11 1.091343
C5 H10 1.088832
C5 C6 1.513770
C6 H13 1.089078
C6 H14 1.088826
C6 H12 1.089844

Total SCF energy

Value Units
Total Energy -687.22322592 Eh
Nuclear Repulsion 348.08476819 Eh
Electronic Energy -1035.30799411 Eh
One Electron Energy -1623.82167410 Eh
Two Electron Energy 588.51367999 Eh
Potential Energy -1371.76696511 Eh
Kinetic Energy 684.54373919 Eh
Virial Ratio 2.00391427

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.92338 7.94337 1.01998
y -5.51639 4.69947 -0.81692
z 1.14230 -1.23295 -0.09065
μ [Debye] 3.32960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.22322592 Eh
Dispersion correction -0.00622881 Eh
Final Single Point Energy -687.20387817 Eh
Nuclear Repulsion 348.08476819 Eh
Zero point vibrational energy 0.11750118 Eh
Total enthalpy -687.07752884 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00858876 Eh
Rotational entropy 0.01302112 Eh
Translational entropy 0.01902106 Eh
Final entropy 0.04063093 Eh
Final Gibbs free energy -687.11815977 Eh

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