GENERAL INFO

Title: S_9_P_1_9_F_1_P_1_9_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487762
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F2S
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 1.558226
S2 F3 1.558759
S2 C4 1.761286
C4 H7 1.091617
C4 H6 1.093446
C4 H5 1.092566

Total SCF energy

Value Units
Total Energy -636.52188461 Eh
Nuclear Repulsion 196.98044874 Eh
Electronic Energy -833.50233335 Eh
One Electron Energy -1259.94313120 Eh
Two Electron Energy 426.44079785 Eh
Potential Energy -1270.89509042 Eh
Kinetic Energy 634.37320581 Eh
Virial Ratio 2.00338709

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.62979 5.26930 -1.36049
y -0.41005 0.32564 -0.08441
z 0.21460 -0.61898 -0.40438
μ [Debye] 3.61399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -636.52188461 Eh
Dispersion correction -0.00216452 Eh
Final Single Point Energy -636.50986599 Eh
Nuclear Repulsion 196.98044874 Eh
Zero point vibrational energy 0.04529251 Eh
Total enthalpy -636.4589071 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00296588 Eh
Rotational entropy 0.01176032 Eh
Translational entropy 0.01864259 Eh
Final entropy 0.03336879 Eh
Final Gibbs free energy -636.49227589 Eh

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