GENERAL INFO

Title: /high-field_ESIneg PFEESA_C13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495226
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 1.441982
S1 O12 1.442942
S1 O13 1.440902
S1 C15 1.865323
F2 C15 1.352404
F3 C15 1.352876
F4 C16 1.356462
F5 C16 1.331142
F6 C17 1.338347
F7 C17 1.337564
F8 C18 1.335659
F9 C18 1.329477
F10 C18 1.327479
O11 C17 1.355658
O11 C16 1.381473
C15 C16 1.552233
C17 C18 1.562199

Total SCF energy

Value Units
Total Energy -1750.43464054679657 Eh
Nuclear Repulsion 1941.86797490380627 Eh
Electronic Energy -3692.30261067416632 Eh
One Electron Energy -6316.31732101709440 Eh
Two Electron Energy 2624.01471034292808 Eh
Potential Energy -3495.90261235458456 Eh
Kinetic Energy 1745.46797180778799 Eh
Virial Ratio 2.00284546541055

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.347920606 -12.291394653 -3.943474047
y 4.485311551 -6.239894742 -1.754583191
z 1.047028697 -1.629649005 -0.582620308
μ [Debye] 11.070397315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1750.43464055 Eh
Dispersion correction -0.00801983 Eh
Final Single Point Energy -1750.45209945 Eh
Nuclear Repulsion 1941.8679749 Eh
Zero point vibrational energy 0.07023046 Eh
Total enthalpy -1750.3646659 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02417275 Eh
Rotational entropy 0.01574676 Eh
Translational entropy 0.02049664 Eh
Final entropy 0.06041615 Eh
Final Gibbs free energy -1750.42508205 Eh

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