GENERAL INFO

Title: /PFASA FOSAA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500792
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C10H3F17NO4S
Calculation type: Geometry optimization
Method: DFT ( B3LYP D3 )
Calculation type: Single point Minimum
Method:
Calculation type: Single point
Method: DFT ( B3LYP D3 )
Calculation type: Single point
Method: ( Grid 0.1 )
Calculation type: Single point
Method: DLPNO-CCSD(T)
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.570511
C1 C2 1.571183
C1 F8 1.349527
C1 F7 1.351214
C2 F5 1.352578
C2 C4 1.557913
C2 F6 1.347039
C3 F11 1.346739
C3 C9 1.570844
C3 F10 1.350355
C4 S12 1.897204
C4 F13 1.358536
C4 F14 1.361582
C9 C15 1.569921
C9 F16 1.347622
C9 F17 1.348939
S12 O19 1.453939
S12 N29 1.541721
S12 O18 1.443986
C15 F21 1.347599
C15 F22 1.349210
C15 C20 1.566971
C20 F23 1.346166
C20 F24 1.348841
C20 C25 1.563230
C25 F28 1.335632
C25 F27 1.338206
C25 F26 1.333005
N29 C31 1.450569
H30 O35 0.992761
C31 H32 1.094503
C31 H33 1.094049
C31 C34 1.528164
C34 O35 1.336786
C34 O36 1.207949

Total SCF energy

Value Units
Total Energy -2834.11825397904067 Eh
Nuclear Repulsion 4565.15835476546818 Eh
Electronic Energy -7399.27661044208344 Eh
One Electron Energy -13054.64187577057419 Eh
Two Electron Energy 5655.36526532849075 Eh
Potential Energy -5659.62852337321237 Eh
Kinetic Energy 2825.51026939417125 Eh
Virial Ratio 2.00304652390689

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -42.874834104 50.770156352 7.895322248
y 25.498767608 -30.435605001 -4.936837393
z -4.712331762 6.311656571 1.599324809
μ [Debye] 24.015124434

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2834.11825398 Eh
Dispersion correction -0.07166062 Eh
Final Single Point Energy -2834.19764234 Eh
Nuclear Repulsion 4565.15835477 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.570511
C1 C2 1.571183
C1 F8 1.349527
C1 F7 1.351214
C2 F5 1.352578
C2 C4 1.557913
C2 F6 1.347039
C3 F11 1.346739
C3 C9 1.570844
C3 F10 1.350355
C4 S12 1.897204
C4 F13 1.358536
C4 F14 1.361582
C9 C15 1.569921
C9 F16 1.347622
C9 F17 1.348939
S12 O19 1.453939
S12 N29 1.541721
S12 O18 1.443986
C15 F21 1.347599
C15 F22 1.349210
C15 C20 1.566971
C20 F23 1.346166
C20 F24 1.348841
C20 C25 1.563230
C25 F28 1.335632
C25 F27 1.338206
C25 F26 1.333005
N29 C31 1.450569
H30 O35 0.992761
C31 H32 1.094503
C31 H33 1.094049
C31 C34 1.528164
C34 O35 1.336786
C34 O36 1.207949

Total SCF energy

Value Units
Total Energy -2834.12597867867635 Eh
Nuclear Repulsion 4535.23597940419495 Eh
Electronic Energy -7369.36195373557348 Eh
One Electron Energy -12994.75059380731000 Eh
Two Electron Energy 5625.38864007173652 Eh
Potential Energy -5659.14030814963189 Eh
Kinetic Energy 2825.01432947095554 Eh
Virial Ratio 2.00322534619123

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -42.874834104 50.770082214 7.895248110
y 25.498767608 -30.435593422 -4.936825813
z -4.712331762 6.311633458 1.599301696
μ [Debye] 24.014941638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2834.12597868 Eh
Dispersion correction -0.07166062 Eh
Final Single Point Energy -2834.1976393 Eh
Nuclear Repulsion 4535.2359794 Eh
Zero point vibrational energy 0.16612067 Eh
Total enthalpy -2833.99917137 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05175737 Eh
Rotational entropy 0.01765112 Eh
Translational entropy 0.02130141 Eh
Final entropy 0.0907099 Eh
Final Gibbs free energy -2834.08988128 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.570511
C1 C2 1.571183
C1 F8 1.349527
C1 F7 1.351214
C2 F5 1.352578
C2 C4 1.557913
C2 F6 1.347039
C3 F11 1.346739
C3 C9 1.570844
C3 F10 1.350355
C4 S12 1.897204
C4 F13 1.358536
C4 F14 1.361582
C9 C15 1.569921
C9 F16 1.347622
C9 F17 1.348939
S12 O19 1.453939
S12 N29 1.541721
S12 O18 1.443986
C15 F21 1.347599
C15 F22 1.349210
C15 C20 1.566971
C20 F23 1.346166
C20 F24 1.348841
C20 C25 1.563230
C25 F28 1.335632
C25 F27 1.338206
C25 F26 1.333005
N29 C31 1.450569
H30 O35 0.992761
C31 H32 1.094503
C31 H33 1.094049
C31 C34 1.528164
C34 O35 1.336786
C34 O36 1.207949

Total SCF energy

Value Units
Total Energy -2823.36947651171977 Eh
Nuclear Repulsion 4535.23597940419495 Eh
Electronic Energy -7358.60545591591472 Eh
One Electron Energy -12991.39094159139313 Eh
Two Electron Energy 5632.78548567547841 Eh
Potential Energy -5644.01785851775458 Eh
Kinetic Energy 2820.64838200603481 Eh
Virial Ratio 2.00096470532203
CCSD Energy -2830.54638754 Eh
CCSD(T) Energy -2830.7947918
T1 diagnostic 0.012382019

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -42.874834104 50.964636128 8.089802024
y 25.498767608 -30.559104859 -5.060337251
z -4.712331762 6.373758722 1.661426960
μ [Debye] 24.619022681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2823.36947651 Eh
Final Single Point Energy -2830.7947918 Eh
Nuclear Repulsion 4535.2359794 Eh
CCSD Energy -2830.54638754 Eh
CCSD(T) Energy -2830.7947918

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