GENERAL INFO

Title: /PFCA 9ClPFNA (Deprotonated)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500828
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C9ClF16O2
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 1.571460
C1 F15 1.347458
C1 F14 1.351091
C1 C2 1.571437
C2 F12 1.347813
C2 F13 1.349438
C2 C3 1.571579
C3 F10 1.348567
C3 C4 1.571598
C3 F11 1.347598
C4 F8 1.345217
C4 C25 1.566039
C4 F9 1.347711
C5 F17 1.352934
C5 C6 1.570251
C5 F16 1.350168
C6 F19 1.355824
C6 F18 1.352178
C6 C7 1.555652
C7 F21 1.368335
C7 F20 1.371838
C7 C22 1.599351
C22 O24 1.239623
C22 O23 1.234325
C25 F27 1.337622
C25 Cl28 1.780698
C25 F26 1.340169

Total SCF energy

Value Units
Total Energy -2551.17091729128060 Eh
Nuclear Repulsion 3589.37522484691272 Eh
Electronic Energy -6140.54614600822151 Eh
One Electron Energy -10717.71053810761987 Eh
Two Electron Energy 4577.16439209939836 Eh
Potential Energy -5094.98750121797912 Eh
Kinetic Energy 2543.81658392669851 Eh
Virial Ratio 2.00289106274841

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.570458097 14.670574010 7.100115912
y 3.226885059 -6.566250375 -3.339365316
z 6.511023434 -12.200289213 -5.689265780
μ [Debye] 24.634566982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2551.17091729 Eh
Dispersion correction -0.05336959 Eh
Final Single Point Energy -2551.23440828 Eh
Nuclear Repulsion 3589.37522485 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 1.571460
C1 F15 1.347458
C1 F14 1.351091
C1 C2 1.571437
C2 F12 1.347813
C2 F13 1.349438
C2 C3 1.571579
C3 F10 1.348567
C3 C4 1.571598
C3 F11 1.347598
C4 F8 1.345217
C4 C25 1.566039
C4 F9 1.347711
C5 F17 1.352934
C5 C6 1.570251
C5 F16 1.350168
C6 F19 1.355824
C6 F18 1.352178
C6 C7 1.555652
C7 F21 1.368335
C7 F20 1.371838
C7 C22 1.599351
C22 O24 1.239623
C22 O23 1.234325
C25 F27 1.337622
C25 Cl28 1.780698
C25 F26 1.340169

Total SCF energy

Value Units
Total Energy -2551.18104103971609 Eh
Nuclear Repulsion 3580.47249811176016 Eh
Electronic Energy -6131.65354178907637 Eh
One Electron Energy -10699.53046595647356 Eh
Two Electron Energy 4567.87692416739719 Eh
Potential Energy -5094.59906741972009 Eh
Kinetic Energy 2543.41802638000399 Eh
Virial Ratio 2.00305219770372

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.570458097 14.670614788 7.100156690
y 3.226885059 -6.566227658 -3.339342599
z 6.511023434 -12.200201126 -5.689177692
μ [Debye] 24.634491586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2551.18104104 Eh
Dispersion correction -0.05336959 Eh
Final Single Point Energy -2551.23441063 Eh
Nuclear Repulsion 3580.47249811 Eh
Zero point vibrational energy 0.10789791 Eh
Total enthalpy -2551.09920419 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04215112 Eh
Rotational entropy 0.01708732 Eh
Translational entropy 0.02109141 Eh
Final entropy 0.08032984 Eh
Final Gibbs free energy -2551.17953403 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 1.571460
C1 F15 1.347458
C1 F14 1.351091
C1 C2 1.571437
C2 F12 1.347813
C2 F13 1.349438
C2 C3 1.571579
C3 F10 1.348567
C3 C4 1.571598
C3 F11 1.347598
C4 F8 1.345217
C4 C25 1.566039
C4 F9 1.347711
C5 F17 1.352934
C5 C6 1.570251
C5 F16 1.350168
C6 F19 1.355824
C6 F18 1.352178
C6 C7 1.555652
C7 F21 1.368335
C7 F20 1.371838
C7 C22 1.599351
C22 O24 1.239623
C22 O23 1.234325
C25 F27 1.337622
C25 Cl28 1.780698
C25 F26 1.340169

Total SCF energy

Value Units
Total Energy -2541.97369787657635 Eh
Nuclear Repulsion 3580.47249811176016 Eh
Electronic Energy -6122.44619598833651 Eh
One Electron Energy -10697.06512020668379 Eh
Two Electron Energy 4574.61892421834727 Eh
Potential Energy -5081.84398965223590 Eh
Kinetic Energy 2539.87029177565955 Eh
Virial Ratio 2.00082815492891
CCSD Energy -2548.05720026 Eh
CCSD(T) Energy -2548.26295054
T1 diagnostic 0.011965980

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.570458097 14.899569443 7.329111345
y 3.226885059 -6.630017622 -3.403132563
z 6.511023434 -12.350686310 -5.839662876
μ [Debye] 25.341464340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.97369788 Eh
Final Single Point Energy -2548.26295053 Eh
Nuclear Repulsion 3580.47249811 Eh
CCSD Energy -2548.05720026 Eh
CCSD(T) Energy -2548.26295054

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