GENERAL INFO

Title: /high-field_ESIneg PFBS_C18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495222
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 O12 1.442747
S1 O11 1.440264
S1 O13 1.441543
S1 C15 1.863812
F2 C14 1.340838
F3 C14 1.358791
F4 C15 1.356553
F5 C15 1.353484
F6 C16 1.330240
F7 C16 1.358223
F8 C17 1.341361
F9 C17 1.334288
F10 C17 1.313947
C14 C15 1.557116
C14 C16 1.563874
C16 C17 1.558708

Total SCF energy

Value Units
Total Energy -1675.18272248418316 Eh
Nuclear Repulsion 1828.03970719097265 Eh
Electronic Energy -3503.22243459089350 Eh
One Electron Energy -5986.19091136554471 Eh
Two Electron Energy 2482.96847677465121 Eh
Potential Energy -3345.69958902360713 Eh
Kinetic Energy 1670.51686653942397 Eh
Virial Ratio 2.00279306126039

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.569726271 -9.428342433 -2.858616162
y -4.148949007 5.704487842 1.555538835
z 2.180570524 -2.971893745 -0.791323221
μ [Debye] 8.513156532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1675.18272248 Eh
Dispersion correction -0.00840377 Eh
Final Single Point Energy -1675.20291348 Eh
Nuclear Repulsion 1828.03970719 Eh
Zero point vibrational energy 0.06575053 Eh
Total enthalpy -1675.12098407 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02168146 Eh
Rotational entropy 0.01545641 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.05756071 Eh
Final Gibbs free energy -1675.17854479 Eh

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