GENERAL INFO

Title: /PFSA PFECHS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500776
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8F15O3S
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 F15 1.370830
C1 C2 1.554155
C1 C21 1.574432
C1 C6 1.566479
C2 F16 1.356229
C2 F17 1.351609
C2 C3 1.568599
C3 F18 1.350709
C3 F19 1.347049
C3 C4 1.543621
C4 S7 1.929948
C4 F20 1.383349
C4 C5 1.545578
C5 F11 1.350344
C5 F12 1.347210
C5 C6 1.567849
C6 F14 1.353361
C6 F13 1.350185
S7 O8 1.449139
S7 O10 1.448974
S7 O9 1.448965
C21 F23 1.348065
C21 F24 1.354228
C21 C22 1.568249
C22 F25 1.332644
C22 F27 1.343772
C22 F26 1.332431

Total SCF energy

Value Units
Total Energy -2426.44180633164569 Eh
Nuclear Repulsion 3737.74120904484062 Eh
Electronic Energy -6164.18299817949901 Eh
One Electron Energy -10843.30647526136454 Eh
Two Electron Energy 4679.12347708186553 Eh
Potential Energy -4845.79978036953253 Eh
Kinetic Energy 2419.35797403788638 Eh
Virial Ratio 2.00292798022028

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.868611088 2.685804550 0.817193462
y 12.776066899 -18.049137679 -5.273070780
z -2.758905818 3.863536234 1.104630415
μ [Debye] 13.850650988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2426.44180633 Eh
Dispersion correction -0.06144139 Eh
Final Single Point Energy -2426.51286989 Eh
Nuclear Repulsion 3737.74120904 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 F15 1.370830
C1 C2 1.554155
C1 C21 1.574432
C1 C6 1.566479
C2 F16 1.356229
C2 F17 1.351609
C2 C3 1.568599
C3 F18 1.350709
C3 F19 1.347049
C3 C4 1.543621
C4 S7 1.929948
C4 F20 1.383349
C4 C5 1.545578
C5 F11 1.350344
C5 F12 1.347210
C5 C6 1.567849
C6 F14 1.353361
C6 F13 1.350185
S7 O8 1.449139
S7 O10 1.448974
S7 O9 1.448965
C21 F23 1.348065
C21 F24 1.354228
C21 C22 1.568249
C22 F25 1.332644
C22 F27 1.343772
C22 F26 1.332431

Total SCF energy

Value Units
Total Energy -2426.45142708801814 Eh
Nuclear Repulsion 3708.69417251522691 Eh
Electronic Energy -6135.14559661008843 Eh
One Electron Energy -10784.90029282964315 Eh
Two Electron Energy 4649.75469621955472 Eh
Potential Energy -4845.28875195669571 Eh
Kinetic Energy 2418.83732486867757 Eh
Virial Ratio 2.00314783559070

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.868611088 2.685814174 0.817203086
y 12.776066899 -18.049146467 -5.273079568
z -2.758905818 3.863544535 1.104638717
μ [Debye] 13.850680549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2426.45142709 Eh
Dispersion correction -0.06144139 Eh
Final Single Point Energy -2426.51286848 Eh
Nuclear Repulsion 3708.69417252 Eh
Zero point vibrational energy 0.10648919 Eh
Total enthalpy -2426.38155063 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03683714 Eh
Rotational entropy 0.01666884 Eh
Translational entropy 0.02103598 Eh
Final entropy 0.07454196 Eh
Final Gibbs free energy -2426.45609259 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 F15 1.370830
C1 C2 1.554155
C1 C21 1.574432
C1 C6 1.566479
C2 F16 1.356229
C2 F17 1.351609
C2 C3 1.568599
C3 F18 1.350709
C3 F19 1.347049
C3 C4 1.543621
C4 S7 1.929948
C4 F20 1.383349
C4 C5 1.545578
C5 F11 1.350344
C5 F12 1.347210
C5 C6 1.567849
C6 F14 1.353361
C6 F13 1.350185
S7 O8 1.449139
S7 O10 1.448974
S7 O9 1.448965
C21 F23 1.348065
C21 F24 1.354228
C21 C22 1.568249
C22 F25 1.332644
C22 F27 1.343772
C22 F26 1.332431

Total SCF energy

Value Units
Total Energy -2417.52891852466973 Eh
Nuclear Repulsion 3708.69417251522691 Eh
Electronic Energy -6126.22309103989664 Eh
One Electron Energy -10781.99027951070275 Eh
Two Electron Energy 4655.76718847080610 Eh
Potential Energy -4832.79957028144418 Eh
Kinetic Energy 2415.27065175677444 Eh
Virial Ratio 2.00093499532496
CCSD Energy -2423.43616651 Eh
CCSD(T) Energy -2423.63815399
T1 diagnostic 0.012181255

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.868611088 2.716403048 0.847791960
y 12.776066899 -18.217109009 -5.441042110
z -2.758905818 3.898424101 1.139518282
μ [Debye] 14.293448518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2417.52891852 Eh
Final Single Point Energy -2423.63815399 Eh
Nuclear Repulsion 3708.69417252 Eh
CCSD Energy -2423.43616651 Eh
CCSD(T) Energy -2423.63815399

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