GENERAL INFO

Title: P2_OIA_2_OIA2_CF3SO2_anion_reagent_gas_CF3O2S_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488783
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 1.494905
S2 C3 1.907793
S2 O7 1.494618
C3 F6 1.339571
C3 F4 1.350290
C3 F5 1.350535

Total SCF energy

Value Units
Total Energy -884.88990419625975 Eh
Nuclear Repulsion 428.13428073618797 Eh
Electronic Energy -1313.02418493244772 Eh
One Electron Energy -2092.16673351361896 Eh
Two Electron Energy 779.14254858117124 Eh
Potential Energy -1766.53258602943106 Eh
Kinetic Energy 881.64268183317120 Eh
Virial Ratio 2.00368315013554

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 3.538120447 -5.225754867 -1.687634419
y 0.316251425 -0.262668208 0.053583217
z -0.472851271 0.055215348 -0.417635924
μ [Debye] 4.421121972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -884.8899042 Eh
Dispersion correction -0.00273634 Eh
Final Single Point Energy -884.8684687 Eh
Nuclear Repulsion 428.13428074 Eh
Zero point vibrational energy 0.02238033 Eh
Total enthalpy -884.83841519 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00671577 Eh
Rotational entropy 0.0131948 Eh
Translational entropy 0.0192758 Eh
Final entropy 0.03918637 Eh
Final Gibbs free energy -884.87760156 Eh

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