GENERAL INFO

Title: /PFSA 8ClPFOS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500775
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8ClF16O3S
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 1.562286
C1 F7 1.366374
C1 F8 1.338071
C1 C2 1.570607
C2 F5 1.365549
C2 F6 1.348223
C2 C4 1.557680
C3 F10 1.333382
C3 C9 1.580926
C3 F11 1.355446
C4 F13 1.363245
C4 F14 1.360980
C4 S12 1.886985
C9 F17 1.356722
C9 F16 1.347007
C9 C15 1.565079
S12 O20 1.452250
S12 O18 1.451409
S12 O19 1.450274
C15 F23 1.349467
C15 F22 1.340995
C15 C21 1.573257
C21 C26 1.565774
C21 F25 1.349268
C21 F24 1.344823
C26 F27 1.337415
C26 F28 1.337821
C26 Cl29 1.783904

Total SCF energy

Value Units
Total Energy -2986.42612727346977 Eh
Nuclear Repulsion 4348.27785016111284 Eh
Electronic Energy -7334.70397854575003 Eh
One Electron Energy -12841.62240598765493 Eh
Two Electron Energy 5506.91842744190490 Eh
Potential Energy -5965.04288662210638 Eh
Kinetic Energy 2978.61675934863706 Eh
Virial Ratio 2.00262181024139

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.224651303 10.323461490 4.098810188
y 10.994833869 -16.135628871 -5.140795001
z -1.405232899 2.253130286 0.847897387
μ [Debye] 16.850212976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2986.42612727 Eh
Dispersion correction -0.06193328 Eh
Final Single Point Energy -2986.52181078 Eh
Nuclear Repulsion 4348.27785016 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 1.562286
C1 F7 1.366374
C1 F8 1.338071
C1 C2 1.570607
C2 F5 1.365549
C2 F6 1.348223
C2 C4 1.557680
C3 F10 1.333382
C3 C9 1.580926
C3 F11 1.355446
C4 F13 1.363245
C4 F14 1.360980
C4 S12 1.886985
C9 F17 1.356722
C9 F16 1.347007
C9 C15 1.565079
S12 O20 1.452250
S12 O18 1.451409
S12 O19 1.450274
C15 F23 1.349467
C15 F22 1.340995
C15 C21 1.573257
C21 C26 1.565774
C21 F25 1.349268
C21 F24 1.344823
C26 F27 1.337415
C26 F28 1.337821
C26 Cl29 1.783904

Total SCF energy

Value Units
Total Energy -2986.45987945524212 Eh
Nuclear Repulsion 4191.67137948984237 Eh
Electronic Energy -7178.13125784148451 Eh
One Electron Energy -12525.85832978113649 Eh
Two Electron Energy 5347.72707193965198 Eh
Potential Energy -5964.38667797551898 Eh
Kinetic Energy 2977.92679852027641 Eh
Virial Ratio 2.00286544348209

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.224651303 10.323399859 4.098748557
y 10.994833869 -16.135622204 -5.140788335
z -1.405232899 2.253218682 0.847985783
μ [Debye] 16.850131718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2986.45987946 Eh
Dispersion correction -0.06193328 Eh
Final Single Point Energy -2986.52181273 Eh
Nuclear Repulsion 4191.67137949 Eh
Zero point vibrational energy 0.10987789 Eh
Total enthalpy -2986.38365391 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04385079 Eh
Rotational entropy 0.01722538 Eh
Translational entropy 0.02119406 Eh
Final entropy 0.08227024 Eh
Final Gibbs free energy -2986.46592415 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 1.562286
C1 F7 1.366374
C1 F8 1.338071
C1 C2 1.570607
C2 F5 1.365549
C2 F6 1.348223
C2 C4 1.557680
C3 F10 1.333382
C3 C9 1.580926
C3 F11 1.355446
C4 F13 1.363245
C4 F14 1.360980
C4 S12 1.886985
C9 F17 1.356722
C9 F16 1.347007
C9 C15 1.565079
S12 O20 1.452250
S12 O18 1.451409
S12 O19 1.450274
C15 F23 1.349467
C15 F22 1.340995
C15 C21 1.573257
C21 C26 1.565774
C21 F25 1.349268
C21 F24 1.344823
C26 F27 1.337415
C26 F28 1.337821
C26 Cl29 1.783904

Total SCF energy

Value Units
Total Energy -2976.51182377143869 Eh
Nuclear Repulsion 4191.67137948984237 Eh
Electronic Energy -7168.18320326128105 Eh
One Electron Energy -12522.90184201347256 Eh
Two Electron Energy 5354.71863875219151 Eh
Potential Energy -5950.64173598393245 Eh
Kinetic Energy 2974.12991221249422 Eh
Virial Ratio 2.00080087677043
CCSD Energy -2982.87825966 Eh
CCSD(T) Energy -2983.09603523
T1 diagnostic 0.012055332

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.224651303 10.425369206 4.200717904
y 10.994833869 -16.266538402 -5.271704533
z -1.405232899 2.260048603 0.854815704
μ [Debye] 17.270691535

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2976.51182377 Eh
Final Single Point Energy -2983.09603523 Eh
Nuclear Repulsion 4191.67137949 Eh
CCSD Energy -2982.87825966 Eh
CCSD(T) Energy -2983.09603523

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