GENERAL INFO

Title: /high-field_ESIneg PFBS_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495219
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4F9O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 C15 1.860187
S1 O12 1.442099
S1 O13 1.439935
S1 O11 1.443609
F2 C14 1.343877
F3 C14 1.355503
F4 C15 1.353399
F5 C15 1.355107
F6 C16 1.355370
F7 C16 1.331772
F8 C17 1.338371
F9 C17 1.339607
F10 C17 1.310214
C14 C15 1.563145
C14 C16 1.574162
C16 C17 1.564585

Total SCF energy

Value Units
Total Energy -1675.16786260740082 Eh
Nuclear Repulsion 1837.26611197315037 Eh
Electronic Energy -3512.43396869886465 Eh
One Electron Energy -6005.09752013575326 Eh
Two Electron Energy 2492.66355143688861 Eh
Potential Energy -3345.79021628699775 Eh
Kinetic Energy 1670.62235367959670 Eh
Virial Ratio 2.00272084766362

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.250085414 -8.993090295 -2.743004881
y -4.357672134 5.958194137 1.600522003
z 0.195046524 -0.265516521 -0.070469998
μ [Debye] 8.074245489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1675.16786261 Eh
Dispersion correction -0.00836338 Eh
Final Single Point Energy -1675.19992805 Eh
Nuclear Repulsion 1837.26611197 Eh
Zero point vibrational energy 0.06578302 Eh
Total enthalpy -1675.11803355 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02146234 Eh
Rotational entropy 0.01545865 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.05734382 Eh
Final Gibbs free energy -1675.17537737 Eh

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