GENERAL INFO

Title: /high-field_ESIneg PFEESA_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495223
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 O14 1.443317
S1 O13 1.440882
S1 O12 1.441990
S1 C15 1.864631
F2 C15 1.352500
F3 C15 1.353060
F4 C16 1.352938
F5 C16 1.332351
F6 C17 1.337884
F7 C17 1.350044
F8 C18 1.331063
F9 C18 1.337607
F10 C18 1.320080
O11 C17 1.349444
O11 C16 1.384843
C15 C16 1.551861
C17 C18 1.553983

Total SCF energy

Value Units
Total Energy -1750.43756685489097 Eh
Nuclear Repulsion 1949.32494562313991 Eh
Electronic Energy -3699.76250933519395 Eh
One Electron Energy -6331.77906807994987 Eh
Two Electron Energy 2632.01655874475591 Eh
Potential Energy -3495.90775622363572 Eh
Kinetic Energy 1745.47018936874474 Eh
Virial Ratio 2.00284586784489

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.973830071 -10.332424551 -3.358594480
y 4.507231623 -6.347604945 -1.840373322
z 1.558069639 -2.268864455 -0.710794816
μ [Debye] 9.900738834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1750.43756685 Eh
Dispersion correction -0.00778317 Eh
Final Single Point Energy -1750.4562997 Eh
Nuclear Repulsion 1949.32494562 Eh
Zero point vibrational energy 0.07021225 Eh
Total enthalpy -1750.36879761 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02443207 Eh
Rotational entropy 0.01577305 Eh
Translational entropy 0.02049664 Eh
Final entropy 0.06070176 Eh
Final Gibbs free energy -1750.42949938 Eh

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