GENERAL INFO

Title: /high-field_ESIneg PFEESA_C12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495225
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4F9O4S
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 O12 1.441065
S1 O13 1.443058
S1 O14 1.441322
S1 C15 1.865428
F2 C15 1.352598
F3 C15 1.353425
F4 C16 1.351898
F5 C16 1.335555
F6 C17 1.347262
F7 C17 1.336111
F8 C18 1.323722
F9 C18 1.337402
F10 C18 1.328622
O11 C17 1.354242
O11 C16 1.380309
C15 C16 1.552532
C17 C18 1.562361

Total SCF energy

Value Units
Total Energy -1750.43118858959815 Eh
Nuclear Repulsion 1953.80486875772704 Eh
Electronic Energy -3704.23605332821171 Eh
One Electron Energy -6340.39046330814381 Eh
Two Electron Energy 2636.15440997993210 Eh
Potential Energy -3495.91315782323545 Eh
Kinetic Energy 1745.48196923363753 Eh
Virial Ratio 2.00283544570680

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 7.535090419 -11.147380133 -3.612289713
y 4.716713710 -6.619250264 -1.902536554
z -3.290673015 4.568537527 1.277864512
μ [Debye] 10.873792838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1750.43118859 Eh
Dispersion correction -0.00788882 Eh
Final Single Point Energy -1750.45166151 Eh
Nuclear Repulsion 1953.80486876 Eh
Zero point vibrational energy 0.07027524 Eh
Total enthalpy -1750.36423238 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02388547 Eh
Rotational entropy 0.01575461 Eh
Translational entropy 0.02049664 Eh
Final entropy 0.06013672 Eh
Final Gibbs free energy -1750.4243691 Eh

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