GENERAL INFO

Title: S_31_P_1_31_F_1_P_1_31_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487558
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2S
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 1.349801
N2 F3 1.352528
N2 S4 1.822596
S4 F5 1.594786
S4 N6 1.576068
N6 C11 1.430173
N6 C7 1.438302
C7 H12 1.081126
C7 C8 1.321176
C8 C9 1.488979
C8 H13 1.081595
C9 H15 1.095747
C9 H14 1.094502
C9 C10 1.487720
C10 H16 1.081797
C10 C11 1.324544
C11 H17 1.079108

Total SCF energy

Value Units
Total Energy -999.18045509 Eh
Nuclear Repulsion 780.89634267 Eh
Electronic Energy -1780.07679777 Eh
One Electron Energy -2910.70483961 Eh
Two Electron Energy 1130.62804184 Eh
Potential Energy -1993.88895420 Eh
Kinetic Energy 994.70849911 Eh
Virial Ratio 2.00449575

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.11402 18.52468 -1.58934
y 2.84028 -2.59181 0.24846
z -1.02741 1.46311 0.43570
μ [Debye] 4.23616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -999.18045509 Eh
Dispersion correction -0.01012262 Eh
Final Single Point Energy -999.15285821 Eh
Nuclear Repulsion 780.89634267 Eh
Zero point vibrational energy 0.11830479 Eh
Total enthalpy -999.02320642 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01315527 Eh
Rotational entropy 0.0144908 Eh
Translational entropy 0.01972844 Eh
Final entropy 0.04737451 Eh
Final Gibbs free energy -999.07058093 Eh

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