GENERAL INFO

Title: /PFP 8:2 PAP (Deprotonated)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500846
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C10H5F17O4P
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 C5 1.560301
C1 F15 1.354454
C1 F14 1.352733
C1 C2 1.568309
C2 F13 1.352133
C2 C3 1.570681
C2 F12 1.346795
C3 F11 1.347096
C3 F10 1.349099
C3 C4 1.570798
C4 F8 1.348924
C4 F9 1.347368
C4 C28 1.569850
C5 C6 1.501087
C5 F16 1.365709
C5 F17 1.378611
C6 H27 1.089372
C6 H26 1.091702
C6 C7 1.535731
C7 H24 1.092258
C7 H25 1.092220
C7 O23 1.410322
P18 O21 1.653194
P18 O23 1.664184
P18 O19 1.484056
P18 O20 1.488468
O21 H22 0.961516
C28 C31 1.566850
C28 F30 1.347392
C28 F29 1.348731
C31 F34 1.348929
C31 F33 1.346006
C31 C32 1.563284
C32 F36 1.332858
C32 F37 1.335397
C32 F35 1.337786

Total SCF energy

Value Units
Total Energy -2723.88838679327046 Eh
Nuclear Repulsion 4317.78371279520252 Eh
Electronic Energy -7041.67207488639815 Eh
One Electron Energy -12410.01066808190626 Eh
Two Electron Energy 5368.33859319550811 Eh
Potential Energy -5439.26381768492138 Eh
Kinetic Energy 2715.37543089165092 Eh
Virial Ratio 2.00313509351406

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -43.559980829 54.133603326 10.573622497
y 29.287011752 -33.645361523 -4.358349771
z -2.554559349 3.143849127 0.589289778
μ [Debye] 29.108189485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2723.88838679 Eh
Dispersion correction -0.06895606 Eh
Final Single Point Energy -2723.96480422 Eh
Nuclear Repulsion 4317.7837128 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 C5 1.560301
C1 F15 1.354454
C1 F14 1.352733
C1 C2 1.568309
C2 F13 1.352133
C2 C3 1.570681
C2 F12 1.346795
C3 F11 1.347096
C3 F10 1.349099
C3 C4 1.570798
C4 F8 1.348924
C4 F9 1.347368
C4 C28 1.569850
C5 C6 1.501087
C5 F16 1.365709
C5 F17 1.378611
C6 H27 1.089372
C6 H26 1.091702
C6 C7 1.535731
C7 H24 1.092258
C7 H25 1.092220
C7 O23 1.410322
P18 O21 1.653194
P18 O23 1.664184
P18 O19 1.484056
P18 O20 1.488468
O21 H22 0.961516
C28 C31 1.566850
C28 F30 1.347392
C28 F29 1.348731
C31 F34 1.348929
C31 F33 1.346006
C31 C32 1.563284
C32 F36 1.332858
C32 F37 1.335397
C32 F35 1.337786

Total SCF energy

Value Units
Total Energy -2723.89584910178610 Eh
Nuclear Repulsion 4280.03705312764669 Eh
Electronic Energy -7003.93289477542294 Eh
One Electron Energy -12334.26350977790389 Eh
Two Electron Energy 5330.33061500248095 Eh
Potential Energy -5438.84468928988827 Eh
Kinetic Energy 2714.94884018810217 Eh
Virial Ratio 2.00329546132923

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -43.559980829 54.133626572 10.573645743
y 29.287011752 -33.645397726 -4.358385974
z -2.554559349 3.143755762 0.589196413
μ [Debye] 29.108266852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2723.8958491 Eh
Dispersion correction -0.06895606 Eh
Final Single Point Energy -2723.96480516 Eh
Nuclear Repulsion 4280.03705313 Eh
Zero point vibrational energy 0.18406303 Eh
Total enthalpy -2723.74859759 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05122273 Eh
Rotational entropy 0.01767826 Eh
Translational entropy 0.02126771 Eh
Final entropy 0.0901687 Eh
Final Gibbs free energy -2723.83876629 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 C5 1.560301
C1 F15 1.354454
C1 F14 1.352733
C1 C2 1.568309
C2 F13 1.352133
C2 C3 1.570681
C2 F12 1.346795
C3 F11 1.347096
C3 F10 1.349099
C3 C4 1.570798
C4 F8 1.348924
C4 F9 1.347368
C4 C28 1.569850
C5 C6 1.501087
C5 F16 1.365709
C5 F17 1.378611
C6 H27 1.089372
C6 H26 1.091702
C6 C7 1.535731
C7 H24 1.092258
C7 H25 1.092220
C7 O23 1.410322
P18 O21 1.653194
P18 O23 1.664184
P18 O19 1.484056
P18 O20 1.488468
O21 H22 0.961516
C28 C31 1.566850
C28 F30 1.347392
C28 F29 1.348731
C31 F34 1.348929
C31 F33 1.346006
C31 C32 1.563284
C32 F36 1.332858
C32 F37 1.335397
C32 F35 1.337786

Total SCF energy

Value Units
Total Energy -2713.45077456456238 Eh
Nuclear Repulsion 4280.03705312764669 Eh
Electronic Energy -6993.48782769220907 Eh
One Electron Energy -12331.76539213721298 Eh
Two Electron Energy 5338.27756444500392 Eh
Potential Energy -5424.35616323170416 Eh
Kinetic Energy 2710.90538866714178 Eh
Virial Ratio 2.00093894309557
CCSD Energy -2720.42391785 Eh
CCSD(T) Energy -2720.6561249
T1 diagnostic 0.011498342

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -43.559980829 54.254740875 10.694760046
y 29.287011752 -33.587217075 -4.300205323
z -2.554559349 3.129635341 0.575075992
μ [Debye] 29.335517258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2713.45077456 Eh
Final Single Point Energy -2720.6561249 Eh
Nuclear Repulsion 4280.03705313 Eh
CCSD Energy -2720.42391785 Eh
CCSD(T) Energy -2720.6561249

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