GENERAL INFO

Title: /high-field_ESIneg PFBS_C13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495221
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 1.440351
S1 O11 1.442295
S1 O12 1.443137
S1 C15 1.860567
F2 C14 1.362326
F3 C14 1.339573
F4 C15 1.355018
F5 C15 1.352551
F6 C16 1.334001
F7 C16 1.339706
F8 C17 1.335965
F9 C17 1.330307
F10 C17 1.331237
C14 C15 1.560396
C14 C16 1.559291
C16 C17 1.563869

Total SCF energy

Value Units
Total Energy -1675.18535139761275 Eh
Nuclear Repulsion 1799.93651991083107 Eh
Electronic Energy -3475.12186487125018 Eh
One Electron Energy -5929.65162698017230 Eh
Two Electron Energy 2454.52976210892211 Eh
Potential Energy -3345.66766060091413 Eh
Kinetic Energy 1670.48230920330138 Eh
Virial Ratio 2.00281537982677

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 7.869492952 -11.371863694 -3.502370742
y -3.756447028 5.178204791 1.421757763
z -0.469479237 0.722868959 0.253389722
μ [Debye] 9.629423944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1675.1853514 Eh
Dispersion correction -0.00795907 Eh
Final Single Point Energy -1675.20395678 Eh
Nuclear Repulsion 1799.93651991 Eh
Zero point vibrational energy 0.06571221 Eh
Total enthalpy -1675.12203181 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02170332 Eh
Rotational entropy 0.01550351 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.05762966 Eh
Final Gibbs free energy -1675.17966147 Eh

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