GENERAL INFO

Title: /PFSA PFOS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500774
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8F17O3S
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 F7 1.349486
C1 C2 1.572043
C1 C3 1.571071
C1 F8 1.351987
C2 C4 1.559143
C2 F6 1.353524
C2 F5 1.346468
C3 F10 1.346671
C3 C9 1.571026
C3 F11 1.350875
C4 S12 1.891358
C4 F13 1.358792
C4 F14 1.363939
C9 C15 1.570226
C9 F17 1.347704
C9 F16 1.349249
S12 O20 1.451464
S12 O18 1.453022
S12 O19 1.451122
C15 F23 1.347604
C15 F22 1.349545
C15 C21 1.566954
C21 C26 1.563243
C21 F25 1.346325
C21 F24 1.348921
C26 F29 1.333162
C26 F28 1.338658
C26 F27 1.335673

Total SCF energy

Value Units
Total Energy -2626.16017044144974 Eh
Nuclear Repulsion 3915.65421231468508 Eh
Electronic Energy -6541.81437408281727 Eh
One Electron Energy -11475.49556730512268 Eh
Two Electron Energy 4933.68119322230541 Eh
Potential Energy -5244.55131951453859 Eh
Kinetic Energy 2618.39114907308885 Eh
Virial Ratio 2.00296709732276

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -14.821270805 21.912081343 7.090810538
y 6.141079525 -9.108058495 -2.966978970
z -8.733454070 13.150355716 4.416901646
μ [Debye] 22.533520020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2626.16017044 Eh
Dispersion correction -0.05635462 Eh
Final Single Point Energy -2626.22330831 Eh
Nuclear Repulsion 3915.65421231 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 F7 1.349486
C1 C2 1.572043
C1 C3 1.571071
C1 F8 1.351987
C2 C4 1.559143
C2 F6 1.353524
C2 F5 1.346468
C3 F10 1.346671
C3 C9 1.571026
C3 F11 1.350875
C4 S12 1.891358
C4 F13 1.358792
C4 F14 1.363939
C9 C15 1.570226
C9 F17 1.347704
C9 F16 1.349249
S12 O20 1.451464
S12 O18 1.453022
S12 O19 1.451122
C15 F23 1.347604
C15 F22 1.349545
C15 C21 1.566954
C21 C26 1.563243
C21 F25 1.346325
C21 F24 1.348921
C26 F29 1.333162
C26 F28 1.338658
C26 F27 1.335673

Total SCF energy

Value Units
Total Energy -2626.16695220169004 Eh
Nuclear Repulsion 3883.59063055856313 Eh
Electronic Energy -6509.75757318756496 Eh
One Electron Energy -11411.12841562328322 Eh
Two Electron Energy 4901.37084243571826 Eh
Potential Energy -5244.05862115219315 Eh
Kinetic Energy 2617.89166895050266 Eh
Virial Ratio 2.00316104877422

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -14.821270805 21.912073877 7.090803072
y 6.141079525 -9.108060912 -2.966981386
z -8.733454070 13.150430167 4.416976097
μ [Debye] 22.533601182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2626.1669522 Eh
Dispersion correction -0.05635462 Eh
Final Single Point Energy -2626.22330683 Eh
Nuclear Repulsion 3883.59063056 Eh
Zero point vibrational energy 0.11161361 Eh
Total enthalpy -2626.08369187 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04324214 Eh
Rotational entropy 0.01718456 Eh
Translational entropy 0.02114812 Eh
Final entropy 0.08157482 Eh
Final Gibbs free energy -2626.16526669 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 F7 1.349486
C1 C2 1.572043
C1 C3 1.571071
C1 F8 1.351987
C2 C4 1.559143
C2 F6 1.353524
C2 F5 1.346468
C3 F10 1.346671
C3 C9 1.571026
C3 F11 1.350875
C4 S12 1.891358
C4 F13 1.358792
C4 F14 1.363939
C9 C15 1.570226
C9 F17 1.347704
C9 F16 1.349249
S12 O20 1.451464
S12 O18 1.453022
S12 O19 1.451122
C15 F23 1.347604
C15 F22 1.349545
C15 C21 1.566954
C21 C26 1.563243
C21 F25 1.346325
C21 F24 1.348921
C26 F29 1.333162
C26 F28 1.338658
C26 F27 1.335673

Total SCF energy

Value Units
Total Energy -2616.50673609878413 Eh
Nuclear Repulsion 3883.59063055856313 Eh
Electronic Energy -6500.09736665734727 Eh
One Electron Energy -11408.29679915316046 Eh
Two Electron Energy 4908.19943249581320 Eh
Potential Energy -5230.52515067576132 Eh
Kinetic Energy 2614.01841457697765 Eh
Virial Ratio 2.00095191430478
CCSD Energy -2622.90901687 Eh
CCSD(T) Energy -2623.1231447
T1 diagnostic 0.012076829

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -14.821270805 22.050418343 7.229147539
y 6.141079525 -9.161864450 -3.020784925
z -8.733454070 13.222076202 4.488622132
μ [Debye] 22.951386593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2616.5067361 Eh
Final Single Point Energy -2623.1231447 Eh
Nuclear Repulsion 3883.59063056 Eh
CCSD Energy -2622.90901687 Eh
CCSD(T) Energy -2623.1231447

Report data Creative Commons License
This HTML file Creative Commons License