GENERAL INFO

Title: P2_OIA_CF3SO2_cat_CF3SO2_monocation_CF3O2S_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488801
Program: Orca 6.0.1 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CF3O2S
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
O1 S2 1.431344
S2 O3 1.432498
C4 F5 1.237406
C4 F7 1.237147
C4 F6 1.237389

Total SCF energy

Value Units
Total Energy -884.41994828128907 Eh
Nuclear Repulsion 394.78413169734051 Eh
Electronic Energy -1279.20407997862958 Eh
One Electron Energy -1992.34040455465242 Eh
Two Electron Energy 713.13632457602284 Eh
Potential Energy -1765.37310937265511 Eh
Kinetic Energy 880.95316109136593 Eh
Virial Ratio 2.00393526846039

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.452496350 -7.169152787 -2.716656437
y 0.259064542 -0.371352710 -0.112288168
z -0.594040061 0.919419666 0.325379605
μ [Debye] 6.960398453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -884.41994828 Eh
Dispersion correction -0.00237294 Eh
Final Single Point Energy -884.40384036 Eh
Nuclear Repulsion 394.7841317 Eh
Zero point vibrational energy 0.02328589 Eh
Total enthalpy -884.37154758 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01010634 Eh
Rotational entropy 0.01359054 Eh
Translational entropy 0.0192758 Eh
Final entropy 0.04297268 Eh
Final Gibbs free energy -884.41452026 Eh

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