GENERAL INFO

Title: P2_OIA_2_OIA2_CF3SO2_anion_product_gas_CF3O3S_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488780
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 1.461150
S2 O7 1.461281
S2 C3 1.852950
S2 O8 1.461173
C3 F5 1.340436
C3 F4 1.340227
C3 F6 1.340262

Total SCF energy

Value Units
Total Energy -959.99084733456471 Eh
Nuclear Repulsion 553.47342830078173 Eh
Electronic Energy -1513.46427563534644 Eh
One Electron Energy -2445.30622592011696 Eh
Two Electron Energy 931.84195028477052 Eh
Potential Energy -1916.04642711402221 Eh
Kinetic Energy 956.05557977945750 Eh
Virial Ratio 2.00411614935192

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.092172174 1.541934259 0.449762085
y -3.117439936 4.410177273 1.292737337
z -2.130667738 3.014277043 0.883609304
μ [Debye] 4.141041541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -959.99084733 Eh
Dispersion correction -0.00361357 Eh
Final Single Point Energy -959.96413362 Eh
Nuclear Repulsion 553.4734283 Eh
Zero point vibrational energy 0.02866978 Eh
Total enthalpy -959.92750045 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00697968 Eh
Rotational entropy 0.01342363 Eh
Translational entropy 0.01943661 Eh
Final entropy 0.03983992 Eh
Final Gibbs free energy -959.96734037 Eh

Report data Creative Commons License
This HTML file Creative Commons License