GENERAL INFO

Title: S_9_P_1_9_F_P_1_9_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487765
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F3S
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 0

Bond distances

Atom1 Atom2 Distance
F1 S2 1.686172
S2 F3 1.694156
S2 F4 1.599175
S2 C5 1.796892
C5 H7 1.083148
C5 H8 1.088553
C5 H6 1.087102

Total SCF energy

Value Units
Total Energy -736.48678731 Eh
Nuclear Repulsion 286.01024803 Eh
Electronic Energy -1022.49703534 Eh
One Electron Energy -1589.70063378 Eh
Two Electron Energy 567.20359844 Eh
Potential Energy -1470.26456842 Eh
Kinetic Energy 733.77778110 Eh
Virial Ratio 2.00369186

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.40607 5.45687 -0.94921
y -1.01849 0.75770 -0.26078
z -0.56301 0.46266 -0.10035
μ [Debye] 2.51506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -736.48678731 Eh
Dispersion correction -0.00274405 Eh
Final Single Point Energy -736.46508128 Eh
Nuclear Repulsion 286.01024803 Eh
Zero point vibrational energy 0.04837667 Eh
Total enthalpy -736.40994411 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00490201 Eh
Rotational entropy 0.01236857 Eh
Translational entropy 0.018928 Eh
Final entropy 0.03619858 Eh
Final Gibbs free energy -736.44614269 Eh

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