GENERAL INFO

Title: S_4_P_1_4_F_1_P_1_4_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487702
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FS
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
S1 H9 1.349458
S1 C3 1.715917
S1 F2 1.594437
C3 C4 1.400780
C3 C8 1.400003
C4 H10 1.082743
C4 C5 1.377104
C5 C6 1.394749
C5 H11 1.080761
C6 H12 1.081782
C6 C7 1.388939
C7 H13 1.080648
C7 C8 1.381865
C8 H14 1.083135

Total SCF energy

Value Units
Total Energy -728.80812761 Eh
Nuclear Repulsion 423.24130360 Eh
Electronic Energy -1152.04943121 Eh
One Electron Energy -1826.77173694 Eh
Two Electron Energy 674.72230573 Eh
Potential Energy -1454.69056558 Eh
Kinetic Energy 725.88243797 Eh
Virial Ratio 2.00403053

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.47595 8.54890 0.07295
y 2.68791 -2.54636 0.14155
z -1.30876 0.46355 -0.84521
μ [Debye] 2.18614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -728.80812761 Eh
Dispersion correction -0.00813249 Eh
Final Single Point Energy -728.79526649 Eh
Nuclear Repulsion 423.2413036 Eh
Zero point vibrational energy 0.10748947 Eh
Total enthalpy -728.67998318 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00664395 Eh
Rotational entropy 0.01360669 Eh
Translational entropy 0.01923377 Eh
Final entropy 0.03948441 Eh
Final Gibbs free energy -728.71946759 Eh

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