GENERAL INFO

Title: /high-field_ESIneg PFBS_C11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495220
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 O13 1.441525
S1 O12 1.442869
S1 O11 1.441300
S1 C15 1.868361
F2 C14 1.340543
F3 C14 1.344166
F4 C15 1.352155
F5 C15 1.355371
F6 C16 1.341874
F7 C16 1.349773
F8 C17 1.340124
F9 C17 1.330379
F10 C17 1.321040
C14 C15 1.557934
C14 C16 1.576058
C16 C17 1.560973

Total SCF energy

Value Units
Total Energy -1675.18854224376992 Eh
Nuclear Repulsion 1786.35933636908521 Eh
Electronic Energy -3461.54787382862696 Eh
One Electron Energy -5902.07256100146788 Eh
Two Electron Energy 2440.52468717284091 Eh
Potential Energy -3345.65160207546478 Eh
Kinetic Energy 1670.46305983169486 Eh
Virial Ratio 2.00282884580073

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.987612092 -12.967059663 -3.979447571
y -2.651174648 3.713031153 1.061856505
z 1.178377964 -1.719073904 -0.540695940
μ [Debye] 10.558683444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1675.18854224 Eh
Dispersion correction -0.0075825 Eh
Final Single Point Energy -1675.20078121 Eh
Nuclear Repulsion 1786.35933637 Eh
Zero point vibrational energy 0.06565316 Eh
Total enthalpy -1675.11888111 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02181058 Eh
Rotational entropy 0.01552674 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.05776016 Eh
Final Gibbs free energy -1675.17664127 Eh

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