GENERAL INFO

Title: /PFCA PFDA (Decarboxylated)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500831
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C9F19
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 1.566415
C1 F14 1.346981
C1 F15 1.346348
C1 C2 1.575363
C2 F13 1.352983
C2 C3 1.571302
C2 F12 1.349397
C3 C4 1.570652
C3 F10 1.350053
C3 F11 1.346503
C4 F9 1.348552
C4 F8 1.350094
C4 C22 1.567179
C5 F17 1.369275
C5 C6 1.556912
C5 F16 1.351087
C6 C7 1.500974
C6 F19 1.412943
C6 F18 1.369958
C7 F20 1.427923
C7 F21 1.421021
C22 F24 1.346942
C22 C25 1.563334
C22 F23 1.348473
C25 F28 1.336182
C25 F27 1.333209
C25 F26 1.339493

Total SCF energy

Value Units
Total Energy -2240.04175490593525 Eh
Nuclear Repulsion 3514.69319350067781 Eh
Electronic Energy -5754.73494528145602 Eh
One Electron Energy -10145.82648240423623 Eh
Two Electron Energy 4391.09153712278021 Eh
Potential Energy -4472.86979264788170 Eh
Kinetic Energy 2232.82803774194690 Eh
Virial Ratio 2.00323075357441

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.761503042 5.401690722 4.640187679
y 0.629714438 -6.206682812 -5.576968374
z -0.219214363 1.697668920 1.478454557
μ [Debye] 18.819563335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2240.04175491 Eh
Dispersion correction -0.04953594 Eh
Final Single Point Energy -2240.09837684 Eh
Nuclear Repulsion 3514.6931935 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 1.566415
C1 F14 1.346981
C1 F15 1.346348
C1 C2 1.575363
C2 F13 1.352983
C2 C3 1.571302
C2 F12 1.349397
C3 C4 1.570652
C3 F10 1.350053
C3 F11 1.346503
C4 F9 1.348552
C4 F8 1.350094
C4 C22 1.567179
C5 F17 1.369275
C5 C6 1.556912
C5 F16 1.351087
C6 C7 1.500974
C6 F19 1.412943
C6 F18 1.369958
C7 F20 1.427923
C7 F21 1.421021
C22 F24 1.346942
C22 C25 1.563334
C22 F23 1.348473
C25 F28 1.336182
C25 F27 1.333209
C25 F26 1.339493

Total SCF energy

Value Units
Total Energy -2240.04884477802307 Eh
Nuclear Repulsion 3479.93484721831373 Eh
Electronic Energy -5719.98367761522422 Eh
One Electron Energy -10075.97910294293433 Eh
Two Electron Energy 4355.99542532771011 Eh
Potential Energy -4472.49668048555941 Eh
Kinetic Energy 2232.44783570753589 Eh
Virial Ratio 2.00340478686620

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.761503042 5.401718953 4.640215910
y 0.629714438 -6.206663482 -5.576949045
z -0.219214363 1.697665298 1.478450935
μ [Debye] 18.819569462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2240.04884478 Eh
Dispersion correction -0.04953594 Eh
Final Single Point Energy -2240.09838072 Eh
Nuclear Repulsion 3479.93484722 Eh
Zero point vibrational energy 0.10597128 Eh
Total enthalpy -2239.96527704 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04156212 Eh
Rotational entropy 0.01701799 Eh
Translational entropy 0.02106018 Eh
Final entropy 0.07964028 Eh
Final Gibbs free energy -2240.04491733 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 1.566415
C1 F14 1.346981
C1 F15 1.346348
C1 C2 1.575363
C2 F13 1.352983
C2 C3 1.571302
C2 F12 1.349397
C3 C4 1.570652
C3 F10 1.350053
C3 F11 1.346503
C4 F9 1.348552
C4 F8 1.350094
C4 C22 1.567179
C5 F17 1.369275
C5 C6 1.556912
C5 F16 1.351087
C6 C7 1.500974
C6 F19 1.412943
C6 F18 1.369958
C7 F20 1.427923
C7 F21 1.421021
C22 F24 1.346942
C22 C25 1.563334
C22 F23 1.348473
C25 F28 1.336182
C25 F27 1.333209
C25 F26 1.339493

Total SCF energy

Value Units
Total Energy -2231.04247217580087 Eh
Nuclear Repulsion 3479.93484721831373 Eh
Electronic Energy -5710.97731939411460 Eh
One Electron Energy -10074.12174889814196 Eh
Two Electron Energy 4363.14442950402736 Eh
Potential Energy -4459.96888817744366 Eh
Kinetic Energy 2228.92641600164325 Eh
Virial Ratio 2.00094936116283
CCSD Energy -2237.22071352 Eh
CCSD(T) Energy -2237.4188681
T1 diagnostic 0.011575618

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.761503042 5.521411940 4.759908897
y 0.629714438 -6.341009318 -5.711294880
z -0.219214363 1.785791902 1.566577539
μ [Debye] 19.312611831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.04247218 Eh
Final Single Point Energy -2237.4188681 Eh
Nuclear Repulsion 3479.93484722 Eh
CCSD Energy -2237.22071352 Eh
CCSD(T) Energy -2237.4188681

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