GENERAL INFO

Title: S_10_P_1_10_F_1_P_1_10_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487282
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F2S
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 S2 1.571816
S2 C4 1.694533
S2 F3 1.572706
C4 C5 1.403127
C4 C9 1.402048
C5 H10 1.082022
C5 C6 1.375259
C6 C7 1.396844
C6 H11 1.080786
C7 H12 1.081817
C7 C8 1.388678
C8 C9 1.381457
C8 H13 1.080503
C9 H14 1.083953

Total SCF energy

Value Units
Total Energy -827.85376489 Eh
Nuclear Repulsion 530.07570302 Eh
Electronic Energy -1357.92946791 Eh
One Electron Energy -2175.97821141 Eh
Two Electron Energy 818.04874350 Eh
Potential Energy -1652.08462907 Eh
Kinetic Energy 824.23086418 Eh
Virial Ratio 2.00439549

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.32849 12.57111 -0.75738
y -1.32164 0.80826 -0.51337
z -0.10673 0.04726 -0.05947
μ [Debye] 2.33059

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -827.85376489 Eh
Dispersion correction -0.00825411 Eh
Final Single Point Energy -827.83904247 Eh
Nuclear Repulsion 530.07570302 Eh
Zero point vibrational energy 0.10065429 Eh
Total enthalpy -827.72982189 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00799241 Eh
Rotational entropy 0.0138916 Eh
Translational entropy 0.01941844 Eh
Final entropy 0.04130245 Eh
Final Gibbs free energy -827.77112434 Eh

Report data Creative Commons License
This HTML file Creative Commons License