GENERAL INFO

Title: /PFESA Nafion Byproduct 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500777
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C7HF14O5S
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 F9 1.358192
C1 S22 1.884801
C1 F10 1.356850
C1 C26 1.554022
O2 C3 1.377514
O2 C26 1.388373
C3 C5 1.568985
C3 F17 1.367879
C3 C4 1.572216
C4 F12 1.346516
C4 F13 1.348855
C4 O6 1.366338
C5 F14 1.337950
C5 F16 1.342887
C5 F15 1.330936
O6 C7 1.400626
C7 H27 1.092000
C7 F18 1.375459
C7 C8 1.535991
C8 F19 1.349027
C8 F28 1.334964
C8 F20 1.337991
F11 C26 1.340810
F21 C26 1.357327
S22 O25 1.459853
S22 O24 1.447215
S22 O23 1.449360

Total SCF energy

Value Units
Total Energy -2439.57602589630733 Eh
Nuclear Repulsion 3748.20028242215176 Eh
Electronic Energy -6187.77630256422526 Eh
One Electron Energy -10882.99229280449072 Eh
Two Electron Energy 4695.21599024026546 Eh
Potential Energy -4872.08848454326471 Eh
Kinetic Energy 2432.51245864695693 Eh
Virial Ratio 2.00290381544573

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.858974235 8.971307312 2.112333077
y 4.653528790 -7.204748364 -2.551219574
z -4.297757094 5.699779029 1.402021935
μ [Debye] 9.142115592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2439.5760259 Eh
Dispersion correction -0.05634054 Eh
Final Single Point Energy -2439.66564622 Eh
Nuclear Repulsion 3748.20028242 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 F9 1.358192
C1 S22 1.884801
C1 F10 1.356850
C1 C26 1.554022
O2 C3 1.377514
O2 C26 1.388373
C3 C5 1.568985
C3 F17 1.367879
C3 C4 1.572216
C4 F12 1.346516
C4 F13 1.348855
C4 O6 1.366338
C5 F14 1.337950
C5 F16 1.342887
C5 F15 1.330936
O6 C7 1.400626
C7 H27 1.092000
C7 F18 1.375459
C7 C8 1.535991
C8 F19 1.349027
C8 F28 1.334964
C8 F20 1.337991
F11 C26 1.340810
F21 C26 1.357327
S22 O25 1.459853
S22 O24 1.447215
S22 O23 1.449360

Total SCF energy

Value Units
Total Energy -2439.60930382267543 Eh
Nuclear Repulsion 3667.89231610287516 Eh
Electronic Energy -6107.50161298428065 Eh
One Electron Energy -10721.32587144603713 Eh
Two Electron Energy 4613.82425846175647 Eh
Potential Energy -4871.54142755945122 Eh
Kinetic Energy 2431.93212373677579 Eh
Virial Ratio 2.00315682333852

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.858974235 8.971279132 2.112304897
y 4.653528790 -7.204745542 -2.551216752
z -4.297757094 5.699887111 1.402130017
μ [Debye] 9.142175532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2439.60930382 Eh
Dispersion correction -0.05634054 Eh
Final Single Point Energy -2439.66564436 Eh
Nuclear Repulsion 3667.8923161 Eh
Zero point vibrational energy 0.1174655 Eh
Total enthalpy -2439.52213384 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04039251 Eh
Rotational entropy 0.01682095 Eh
Translational entropy 0.0210421 Eh
Final entropy 0.07825556 Eh
Final Gibbs free energy -2439.6003894 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 F9 1.358192
C1 S22 1.884801
C1 F10 1.356850
C1 C26 1.554022
O2 C3 1.377514
O2 C26 1.388373
C3 C5 1.568985
C3 F17 1.367879
C3 C4 1.572216
C4 F12 1.346516
C4 F13 1.348855
C4 O6 1.366338
C5 F14 1.337950
C5 F16 1.342887
C5 F15 1.330936
O6 C7 1.400626
C7 H27 1.092000
C7 F18 1.375459
C7 C8 1.535991
C8 F19 1.349027
C8 F28 1.334964
C8 F20 1.337991
F11 C26 1.340810
F21 C26 1.357327
S22 O25 1.459853
S22 O24 1.447215
S22 O23 1.449360

Total SCF energy

Value Units
Total Energy -2430.60553105728013 Eh
Nuclear Repulsion 3667.89231610287516 Eh
Electronic Energy -6098.49784716015529 Eh
One Electron Energy -10718.75639246709397 Eh
Two Electron Energy 4620.25854530693869 Eh
Potential Energy -4858.81988543750049 Eh
Kinetic Energy 2428.21435438021990 Eh
Virial Ratio 2.00098474694903
CCSD Energy -2436.57117131 Eh
CCSD(T) Energy -2436.77410501
T1 diagnostic 0.012192955

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.858974235 9.024260843 2.165286608
y 4.653528790 -7.238727352 -2.585198562
z -4.297757094 5.771452740 1.473695646
μ [Debye] 9.354195331

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2430.60553106 Eh
Final Single Point Energy -2436.77410501 Eh
Nuclear Repulsion 3667.8923161 Eh
CCSD Energy -2436.57117131 Eh
CCSD(T) Energy -2436.77410501

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