/PFCA PFDoA (Decarboxylated)

JOB |

Atomic coordinates [Å]

34
/PFCA PFDoA (Decarboxylated)
C	-1.024154	-1.550534	-0.194026
C	0.479590	-1.552675	0.255852
C	1.424795	-2.372554	-0.693366
C	2.801134	-2.745600	-0.035860
C	-1.897016	-0.418577	0.458313
C	-3.454182	-0.605205	0.380553
C	-4.413069	0.539164	0.681935
F	2.618385	-3.782157	0.809102
F	3.273752	-1.693072	0.660126
F	1.678991	-1.644715	-1.802307
F	0.825062	-3.523961	-1.056790
F	0.954146	-0.290754	0.296418
F	0.575244	-2.091998	1.492393
F	-1.039182	-1.410521	-1.541826
F	-1.524610	-2.767005	0.114661
F	-1.537788	0.733485	-0.156701
F	-1.518118	-0.334450	1.761622
F	-3.703652	-1.061622	-0.892662
F	-3.722741	-1.635064	1.250947
F	-4.125653	1.545389	-0.278438
F	-3.931605	1.115068	1.894589
C	3.898343	-3.157075	-1.080967
F	3.349735	-3.944388	-2.026937
F	4.384750	-2.043761	-1.666683
C	5.098929	-3.941010	-0.442930
F	4.716571	-5.214168	-0.213966
F	5.438869	-3.372796	0.731048
C	6.376450	-3.964772	-1.349017
C	7.423587	-5.054405	-0.949931
F	6.992358	-2.770250	-1.273824
F	6.027117	-4.198727	-2.630622
F	8.549648	-4.840716	-1.639923
F	6.982087	-6.278527	-1.238234
F	7.704885	-4.988377	0.354124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	F15	1.351128
C1	F14	1.355136
C1	C2	1.569599
C1	C5	1.571229
C2	F13	1.352425
C2	C3	1.570551
C2	F12	1.348812
C3	F10	1.350598
C3	F11	1.348145
C3	C4	1.570282
C4	F9	1.347434
C4	F8	1.349744
C4	C22	1.570168
C5	F17	1.359873
C5	F16	1.354450
C5	C6	1.570236
C6	F18	1.375365
C6	C7	1.523114
C6	F19	1.374889
C7	F21	1.426185
C7	F20	1.420357
C22	C25	1.569411
C22	F24	1.348749
C22	F23	1.347476
C25	F27	1.347832
C25	F26	1.348908
C25	C28	1.566403
C28	F31	1.348807
C28	C29	1.563031
C28	F30	1.346061
C29	F33	1.332860
C29	F34	1.335682
C29	F32	1.337821

Total SCF energy

	Value	Units
Total Energy	-2715.63532903137138	Eh
Nuclear Repulsion	4694.26829084299152	Eh
Electronic Energy	-7409.90359899561918	Eh
One Electron Energy	-13160.94714855731581	Eh
Two Electron Energy	5751.04354956169664	Eh
Potential Energy	-5422.51012364951384	Eh
Kinetic Energy	2706.87479461814291	Eh
Virial Ratio	2.00323640178358

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.725182803	11.169021452	9.443838649
y	0.557127088	-4.919046934	-4.361919847
z	0.181778198	-1.664567391	-1.482789193
μ [Debye]			26.708370736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2715.63532903	Eh
Dispersion correction	-0.06167278	Eh
Final Single Point Energy	-2715.70222735	Eh
Nuclear Repulsion	4694.26829084	Eh

JOB |

Atomic coordinates [Å]

34
/PFCA PFDoA (Decarboxylated)
C	-1.024154	-1.550534	-0.194026
C	0.479590	-1.552675	0.255852
C	1.424795	-2.372554	-0.693366
C	2.801134	-2.745600	-0.035860
C	-1.897016	-0.418577	0.458313
C	-3.454182	-0.605205	0.380553
C	-4.413069	0.539164	0.681935
F	2.618385	-3.782157	0.809102
F	3.273752	-1.693072	0.660126
F	1.678991	-1.644715	-1.802307
F	0.825062	-3.523961	-1.056790
F	0.954146	-0.290754	0.296418
F	0.575244	-2.091998	1.492393
F	-1.039182	-1.410521	-1.541826
F	-1.524610	-2.767005	0.114661
F	-1.537788	0.733485	-0.156701
F	-1.518118	-0.334450	1.761622
F	-3.703652	-1.061622	-0.892662
F	-3.722741	-1.635064	1.250947
F	-4.125653	1.545389	-0.278438
F	-3.931605	1.115068	1.894589
C	3.898343	-3.157075	-1.080967
F	3.349735	-3.944388	-2.026937
F	4.384750	-2.043761	-1.666683
C	5.098929	-3.941010	-0.442930
F	4.716571	-5.214168	-0.213966
F	5.438869	-3.372796	0.731048
C	6.376450	-3.964772	-1.349017
C	7.423587	-5.054405	-0.949931
F	6.992358	-2.770250	-1.273824
F	6.027117	-4.198727	-2.630622
F	8.549648	-4.840716	-1.639923
F	6.982087	-6.278527	-1.238234
F	7.704885	-4.988377	0.354124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	F15	1.351128
C1	F14	1.355136
C1	C2	1.569599
C1	C5	1.571229
C2	F13	1.352425
C2	C3	1.570551
C2	F12	1.348812
C3	F10	1.350598
C3	F11	1.348145
C3	C4	1.570282
C4	F9	1.347434
C4	F8	1.349744
C4	C22	1.570168
C5	F17	1.359873
C5	F16	1.354450
C5	C6	1.570236
C6	F18	1.375365
C6	C7	1.523114
C6	F19	1.374889
C7	F21	1.426185
C7	F20	1.420357
C22	C25	1.569411
C22	F24	1.348749
C22	F23	1.347476
C25	F27	1.347832
C25	F26	1.348908
C25	C28	1.566403
C28	F31	1.348807
C28	C29	1.563031
C28	F30	1.346061
C29	F33	1.332860
C29	F34	1.335682
C29	F32	1.337821

Total SCF energy

	Value	Units
Total Energy	-2715.64055389703071	Eh
Nuclear Repulsion	4663.15718530671347	Eh
Electronic Energy	-7378.79772600906563	Eh
One Electron Energy	-13098.90228308986480	Eh
Two Electron Energy	5720.10455708079917	Eh
Potential Energy	-5422.07657635384021	Eh
Kinetic Energy	2706.43602245680904	Eh
Virial Ratio	2.00340097876464

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.725182803	11.168987231	9.443804428
y	0.557127088	-4.919023447	-4.361896360
z	0.181778198	-1.664568845	-1.482790648
μ [Debye]			26.708268300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2715.6405539	Eh
Dispersion correction	-0.06167278	Eh
Final Single Point Energy	-2715.70222668	Eh
Nuclear Repulsion	4663.15718531	Eh
Zero point vibrational energy	0.12978416	Eh


Total enthalpy	-2715.53956515	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.05227024	Eh
Rotational entropy	0.01762829	Eh
Translational entropy	0.02133391	Eh
Final entropy	0.09123244	Eh
Final Gibbs free energy	-2715.63079759	Eh

JOB |

Atomic coordinates [Å]

34
/PFCA PFDoA (Decarboxylated)
C	-1.024154	-1.550534	-0.194026
C	0.479590	-1.552675	0.255852
C	1.424795	-2.372554	-0.693366
C	2.801134	-2.745600	-0.035860
C	-1.897016	-0.418577	0.458313
C	-3.454182	-0.605205	0.380553
C	-4.413069	0.539164	0.681935
F	2.618385	-3.782157	0.809102
F	3.273752	-1.693072	0.660126
F	1.678991	-1.644715	-1.802307
F	0.825062	-3.523961	-1.056790
F	0.954146	-0.290754	0.296418
F	0.575244	-2.091998	1.492393
F	-1.039182	-1.410521	-1.541826
F	-1.524610	-2.767005	0.114661
F	-1.537788	0.733485	-0.156701
F	-1.518118	-0.334450	1.761622
F	-3.703652	-1.061622	-0.892662
F	-3.722741	-1.635064	1.250947
F	-4.125653	1.545389	-0.278438
F	-3.931605	1.115068	1.894589
C	3.898343	-3.157075	-1.080967
F	3.349735	-3.944388	-2.026937
F	4.384750	-2.043761	-1.666683
C	5.098929	-3.941010	-0.442930
F	4.716571	-5.214168	-0.213966
F	5.438869	-3.372796	0.731048
C	6.376450	-3.964772	-1.349017
C	7.423587	-5.054405	-0.949931
F	6.992358	-2.770250	-1.273824
F	6.027117	-4.198727	-2.630622
F	8.549648	-4.840716	-1.639923
F	6.982087	-6.278527	-1.238234
F	7.704885	-4.988377	0.354124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	F15	1.351128
C1	F14	1.355136
C1	C2	1.569599
C1	C5	1.571229
C2	F13	1.352425
C2	C3	1.570551
C2	F12	1.348812
C3	F10	1.350598
C3	F11	1.348145
C3	C4	1.570282
C4	F9	1.347434
C4	F8	1.349744
C4	C22	1.570168
C5	F17	1.359873
C5	F16	1.354450
C5	C6	1.570236
C6	F18	1.375365
C6	C7	1.523114
C6	F19	1.374889
C7	F21	1.426185
C7	F20	1.420357
C22	C25	1.569411
C22	F24	1.348749
C22	F23	1.347476
C25	F27	1.347832
C25	F26	1.348908
C25	C28	1.566403
C28	F31	1.348807
C28	C29	1.563031
C28	F30	1.346061
C29	F33	1.332860
C29	F34	1.335682
C29	F32	1.337821

Total SCF energy

	Value	Units
Total Energy	-2704.72212273029527	Eh
Nuclear Repulsion	4663.15718530671347	Eh
Electronic Energy	-7367.87930803700874	Eh
One Electron Energy	-13096.28717323459568	Eh
Two Electron Energy	5728.40786519758694	Eh
Potential Energy	-5406.88344111876722	Eh
Kinetic Energy	2702.16131838847195	Eh
Virial Ratio	2.00094768743983
CCSD Energy	-2712.21294346	Eh
CCSD(T) Energy	-2712.45310557
T1 diagnostic	0.011523041

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.725182803	11.544657313	9.819474510
y	0.557127088	-5.175583909	-4.618456822
z	0.181778198	-1.740294412	-1.558516214
μ [Debye]			27.865015836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2704.72212273	Eh
Final Single Point Energy	-2712.45310557	Eh
Nuclear Repulsion	4663.15718531	Eh
CCSD Energy	-2712.21294346	Eh
CCSD(T) Energy	-2712.45310557

Report data

This HTML file

Title:	/PFCA PFDoA (Decarboxylated)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500833
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C11F23
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:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results