GENERAL INFO

Title: P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488804
Program: Orca 6.0.1 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CF3O3S
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 1.461076
S2 C4 1.852981
S2 O8 1.461285
S2 O3 1.461127
C4 F7 1.340217
C4 F6 1.340224
C4 F5 1.340351

Total SCF energy

Value Units
Total Energy -959.99094661301694 Eh
Nuclear Repulsion 553.48609451010645 Eh
Electronic Energy -1513.47704112312340 Eh
One Electron Energy -2445.33166681295234 Eh
Two Electron Energy 931.85462568982894 Eh
Potential Energy -1916.04712490534257 Eh
Kinetic Energy 956.05617829232574 Eh
Virial Ratio 2.00411562459407

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -3.924856967 5.552754802 1.627897835
y -0.158500598 0.221833993 0.063333395
z -0.137884977 0.200058029 0.062173052
μ [Debye] 4.143932163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -959.99094661 Eh
Dispersion correction -0.00361363 Eh
Final Single Point Energy -959.96423192 Eh
Nuclear Repulsion 553.48609451 Eh
Zero point vibrational energy 0.02871197 Eh
Total enthalpy -959.92758292 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00692126 Eh
Rotational entropy 0.01342356 Eh
Translational entropy 0.01943661 Eh
Final entropy 0.03978142 Eh
Final Gibbs free energy -959.96736434 Eh

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