GENERAL INFO

Title: /PFCA PFNA (Deprotonated)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500826
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C9F17O2
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 C2 1.571126
C1 F14 1.351197
C1 F15 1.347400
C1 C5 1.571290
C2 C3 1.570174
C2 F12 1.347755
C2 F13 1.349719
C3 C4 1.567061
C3 F11 1.347735
C3 F10 1.349702
C4 F8 1.346492
C4 C25 1.563268
C4 F9 1.348957
C5 C6 1.570269
C5 F16 1.350120
C5 F17 1.352976
C6 C7 1.555625
C6 F18 1.352168
C6 F19 1.355756
C7 C22 1.599450
C7 F21 1.368331
C7 F20 1.371862
C22 O23 1.239651
C22 O24 1.234280
C25 F27 1.338986
C25 F28 1.335715
C25 F26 1.333207

Total SCF energy

Value Units
Total Energy -2190.87380690601458 Eh
Nuclear Repulsion 3434.56881769747588 Eh
Electronic Energy -5625.44263289759601 Eh
One Electron Energy -9911.49602428436265 Eh
Two Electron Energy 4286.05339138676663 Eh
Potential Energy -4374.70382198756488 Eh
Kinetic Energy 2183.83001508155075 Eh
Virial Ratio 2.00322543044826

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.699819680 17.578891609 7.879071930
y 4.852598726 -8.601752110 -3.749153384
z -3.126433148 5.846979947 2.720546799
μ [Debye] 23.231713971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2190.87380691 Eh
Dispersion correction -0.05033592 Eh
Final Single Point Energy -2190.93466109 Eh
Nuclear Repulsion 3434.5688177 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 C2 1.571126
C1 F14 1.351197
C1 F15 1.347400
C1 C5 1.571290
C2 C3 1.570174
C2 F12 1.347755
C2 F13 1.349719
C3 C4 1.567061
C3 F11 1.347735
C3 F10 1.349702
C4 F8 1.346492
C4 C25 1.563268
C4 F9 1.348957
C5 C6 1.570269
C5 F16 1.350120
C5 F17 1.352976
C6 C7 1.555625
C6 F18 1.352168
C6 F19 1.355756
C7 C22 1.599450
C7 F21 1.368331
C7 F20 1.371862
C22 O23 1.239651
C22 O24 1.234280
C25 F27 1.338986
C25 F28 1.335715
C25 F26 1.333207

Total SCF energy

Value Units
Total Energy -2190.88432465241704 Eh
Nuclear Repulsion 3425.98502427599669 Eh
Electronic Energy -5616.86936071038690 Eh
One Electron Energy -9893.96339984588485 Eh
Two Electron Energy 4277.09403913549795 Eh
Potential Energy -4374.28354778632365 Eh
Kinetic Energy 2183.39922313390662 Eh
Virial Ratio 2.00342818731417

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.699819680 17.578891487 7.879071807
y 4.852598726 -8.601761450 -3.749162725
z -3.126433148 5.846965800 2.720532652
μ [Debye] 23.231712738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2190.88432465 Eh
Dispersion correction -0.05033592 Eh
Final Single Point Energy -2190.93466058 Eh
Nuclear Repulsion 3425.98502428 Eh
Zero point vibrational energy 0.10984676 Eh
Total enthalpy -2190.79793809 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04132029 Eh
Rotational entropy 0.01697746 Eh
Translational entropy 0.02104195 Eh
Final entropy 0.0793397 Eh
Final Gibbs free energy -2190.87727779 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 C2 1.571126
C1 F14 1.351197
C1 F15 1.347400
C1 C5 1.571290
C2 C3 1.570174
C2 F12 1.347755
C2 F13 1.349719
C3 C4 1.567061
C3 F11 1.347735
C3 F10 1.349702
C4 F8 1.346492
C4 C25 1.563268
C4 F9 1.348957
C5 C6 1.570269
C5 F16 1.350120
C5 F17 1.352976
C6 C7 1.555625
C6 F18 1.352168
C6 F19 1.355756
C7 C22 1.599450
C7 F21 1.368331
C7 F20 1.371862
C22 O23 1.239651
C22 O24 1.234280
C25 F27 1.338986
C25 F28 1.335715
C25 F26 1.333207

Total SCF energy

Value Units
Total Energy -2181.96346873564198 Eh
Nuclear Repulsion 3425.98502427599669 Eh
Electronic Energy -5607.94849301163867 Eh
One Electron Energy -9891.68435188133299 Eh
Two Electron Energy 4283.73585886969431 Eh
Potential Energy -4361.74110765220939 Eh
Kinetic Energy 2179.77763891656787 Eh
Virial Ratio 2.00100277651264
CCSD Energy -2188.08677687 Eh
CCSD(T) Energy -2188.28918479
T1 diagnostic 0.012006220

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.699819680 17.759808731 8.059989051
y 4.852598726 -8.710688816 -3.858090090
z -3.126433148 5.880146914 2.753713766
μ [Debye] 23.766996829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.96346874 Eh
Final Single Point Energy -2188.28918479 Eh
Nuclear Repulsion 3425.98502428 Eh
CCSD Energy -2188.08677687 Eh
CCSD(T) Energy -2188.28918479

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