GENERAL INFO

Title: /high-field_ESIneg PFEESA_C20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495228
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 1.440894
S1 O14 1.441755
S1 O13 1.442370
S1 C15 1.865342
F2 C15 1.352657
F3 C15 1.352875
F4 C16 1.332085
F5 C16 1.330918
F6 C17 1.345025
F7 C17 1.346222
F8 C18 1.334814
F9 C18 1.328130
F10 C18 1.327710
O11 C16 1.410670
O11 C17 1.345780
C15 C16 1.551342
C17 C18 1.553997

Total SCF energy

Value Units
Total Energy -1750.43594492500961 Eh
Nuclear Repulsion 1916.08992806323045 Eh
Electronic Energy -3666.52587365579984 Eh
One Electron Energy -6264.33981563764246 Eh
Two Electron Energy 2597.81394198184262 Eh
Potential Energy -3495.90054075900161 Eh
Kinetic Energy 1745.46459583399201 Eh
Virial Ratio 2.00284815235032

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 10.431017840 -15.320876555 -4.889858714
y 2.145459801 -3.066221077 -0.920761276
z 1.454122695 -2.090760472 -0.636637777
μ [Debye] 12.750563575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1750.43594493 Eh
Dispersion correction -0.00719962 Eh
Final Single Point Energy -1750.45570762 Eh
Nuclear Repulsion 1916.08992806 Eh
Zero point vibrational energy 0.0701676 Eh
Total enthalpy -1750.36823642 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02432205 Eh
Rotational entropy 0.01582934 Eh
Translational entropy 0.02049664 Eh
Final entropy 0.06064803 Eh
Final Gibbs free energy -1750.42888445 Eh

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