GENERAL INFO

Title: /high-field_ESIneg PFEESA_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495224
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 O12 1.442876
S1 O13 1.440960
S1 O14 1.441914
S1 C15 1.865176
F2 C15 1.353164
F3 C15 1.352780
F4 C16 1.332366
F5 C16 1.352714
F6 C17 1.347339
F7 C17 1.344898
F8 C18 1.323941
F9 C18 1.339449
F10 C18 1.323472
O11 C17 1.347813
O11 C16 1.384393
C15 C16 1.551525
C17 C18 1.554039

Total SCF energy

Value Units
Total Energy -1750.42498703679576 Eh
Nuclear Repulsion 2002.53028115866937 Eh
Electronic Energy -3752.95526769194157 Eh
One Electron Energy -6438.87163150186643 Eh
Two Electron Energy 2685.91636380992486 Eh
Potential Energy -3496.00079937426199 Eh
Kinetic Energy 1745.57581233746600 Eh
Virial Ratio 2.00277798000239

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.902839590 -10.232429739 -3.329590149
y 4.862803024 -6.841932358 -1.979129334
z -2.098680776 2.976571513 0.877890736
μ [Debye] 10.095071838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1750.42498704 Eh
Dispersion correction -0.00760767 Eh
Final Single Point Energy -1750.45615679 Eh
Nuclear Repulsion 2002.53028116 Eh
Zero point vibrational energy 0.07022776 Eh
Total enthalpy -1750.36866131 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0241866 Eh
Rotational entropy 0.01578683 Eh
Translational entropy 0.02049664 Eh
Final entropy 0.06047007 Eh
Final Gibbs free energy -1750.42913138 Eh

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