GENERAL INFO

Title: S_24_P_1_24_F_1_P_1_24_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487462
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12FN2S
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 H17 1.018902
N1 S8 1.594703
N1 C2 1.442874
C2 C3 1.387560
C2 C7 1.386558
C3 C4 1.386027
C3 H18 1.082326
C4 C5 1.387450
C4 H19 1.081007
C5 C6 1.387854
C5 H20 1.081316
C6 C7 1.385403
C6 H21 1.081068
C7 H22 1.081990
S8 F9 1.619557
S8 N10 1.603949
N10 C11 1.436564
N10 H23 1.014183
C11 C16 1.389345
C11 C12 1.388881
C12 H24 1.082355
C12 C13 1.386383
C13 C14 1.387528
C13 H25 1.081085
C14 C15 1.388222
C14 H26 1.081321
C15 C16 1.385735
C15 H27 1.081103
C16 H28 1.081890

Total SCF energy

Value Units
Total Energy -1069.86096065 Eh
Nuclear Repulsion 1174.46391884 Eh
Electronic Energy -2244.32487949 Eh
One Electron Energy -3777.42764108 Eh
Two Electron Energy 1533.10276159 Eh
Potential Energy -2134.07522439 Eh
Kinetic Energy 1064.21426374 Eh
Virial Ratio 2.00530598

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.75992 -0.29655 0.46337
y 8.51644 -8.75003 -0.23359
z 0.51068 -0.00044 0.51024
μ [Debye] 1.84980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1069.86096065 Eh
Dispersion correction -0.01967287 Eh
Final Single Point Energy -1069.83510876 Eh
Nuclear Repulsion 1174.46391884 Eh
Zero point vibrational energy 0.22630241 Eh
Total enthalpy -1069.59409898 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01919023 Eh
Rotational entropy 0.01565308 Eh
Translational entropy 0.02008313 Eh
Final entropy 0.05492645 Eh
Final Gibbs free energy -1069.64902543 Eh

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