/PFCA PFHxA (Decarboxylated)

Title:	/PFCA PFHxA (Decarboxylated)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500821
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C5F11
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]

16
/PFCA PFHxA (Decarboxylated)
C	0.064715	-0.202751	-0.645900
C	-0.071751	-1.337918	0.416201
C	-1.028086	0.917498	-0.696518
C	-2.518284	0.507526	-0.845736
C	-2.776855	-0.472278	-1.953299
F	-1.055872	-2.182520	0.166102
F	1.083720	-2.041903	0.421756
F	1.239791	0.432391	-0.337257
F	0.230505	-0.771262	-1.848266
F	-0.655894	1.733040	-1.711226
F	-0.890228	1.633032	0.458190
F	-2.880831	-0.057231	0.354755
F	-3.203710	1.738775	-0.860299
F	-2.516100	0.254606	-3.153953
F	-4.192225	-0.615485	-1.969536
F	-0.232677	-0.824569	1.644996

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	F9	1.340289
C1	F8	1.370937
C1	C2	1.560540
C1	C3	1.565801
C2	F7	1.353048
C2	F16	1.341403
C2	F6	1.320756
C3	F11	1.365410
C3	C4	1.552750
C3	F10	1.353982
C4	F13	1.409253
C4	C5	1.501190
C4	F12	1.375343
C5	F14	1.427559
C5	F15	1.422689

Total SCF energy

	Value	Units
Total Energy	-1288.85654181442737	Eh
Nuclear Repulsion	1465.59220173337098	Eh
Electronic Energy	-2754.44874066287548	Eh
One Electron Energy	-4731.47030741061917	Eh
Two Electron Energy	1977.02156674774369	Eh
Potential Energy	-2573.56217868376280	Eh
Kinetic Energy	1284.70563686933542	Eh
Virial Ratio	2.00323101637135

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.176433849	2.361376023	2.184942174
y	-0.122503639	0.078524902	-0.043978737
z	-0.281451970	1.872401321	1.590949351
μ [Debye]			6.870864247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.85654181	Eh
Dispersion correction	-0.02519881	Eh
Final Single Point Energy	-1288.88847095	Eh
Nuclear Repulsion	1465.59220173	Eh

JOB |

Atomic coordinates [Å]

16
/PFCA PFHxA (Decarboxylated)
C	0.064715	-0.202751	-0.645900
C	-0.071751	-1.337918	0.416201
C	-1.028086	0.917498	-0.696518
C	-2.518284	0.507526	-0.845736
C	-2.776855	-0.472278	-1.953299
F	-1.055872	-2.182520	0.166102
F	1.083720	-2.041903	0.421756
F	1.239791	0.432391	-0.337257
F	0.230505	-0.771262	-1.848266
F	-0.655894	1.733040	-1.711226
F	-0.890228	1.633032	0.458190
F	-2.880831	-0.057231	0.354755
F	-3.203710	1.738775	-0.860299
F	-2.516100	0.254606	-3.153953
F	-4.192225	-0.615485	-1.969536
F	-0.232677	-0.824569	1.644996

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	F9	1.340289
C1	F8	1.370937
C1	C2	1.560540
C1	C3	1.565801
C2	F7	1.353048
C2	F16	1.341403
C2	F6	1.320756
C3	F11	1.365410
C3	C4	1.552750
C3	F10	1.353982
C4	F13	1.409253
C4	C5	1.501190
C4	F12	1.375343
C5	F14	1.427559
C5	F15	1.422689

Total SCF energy

	Value	Units
Total Energy	-1288.86326087999032	Eh
Nuclear Repulsion	1446.50890179348039	Eh
Electronic Energy	-2735.37216588188312	Eh
One Electron Energy	-4692.97714394694685	Eh
Two Electron Energy	1957.60497806506351	Eh
Potential Energy	-2573.35322841910738	Eh
Kinetic Energy	1284.48996753911706	Eh
Virial Ratio	2.00340469248604

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.176433849	2.361387342	2.184953493
y	-0.122503639	0.078538611	-0.043965028
z	-0.281451970	1.872426530	1.590974560
μ [Debye]			6.870924650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.86326088	Eh
Dispersion correction	-0.02519881	Eh
Final Single Point Energy	-1288.88845969	Eh
Nuclear Repulsion	1446.50890179	Eh
Zero point vibrational energy	0.05778496	Eh


Total enthalpy	-1288.81498799	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02075781	Eh
Rotational entropy	0.0152511	Eh
Translational entropy	0.02027287	Eh
Final entropy	0.05628178	Eh
Final Gibbs free energy	-1288.87126978	Eh

JOB |

Atomic coordinates [Å]

16
/PFCA PFHxA (Decarboxylated)
C	0.064715	-0.202751	-0.645900
C	-0.071751	-1.337918	0.416201
C	-1.028086	0.917498	-0.696518
C	-2.518284	0.507526	-0.845736
C	-2.776855	-0.472278	-1.953299
F	-1.055872	-2.182520	0.166102
F	1.083720	-2.041903	0.421756
F	1.239791	0.432391	-0.337257
F	0.230505	-0.771262	-1.848266
F	-0.655894	1.733040	-1.711226
F	-0.890228	1.633032	0.458190
F	-2.880831	-0.057231	0.354755
F	-3.203710	1.738775	-0.860299
F	-2.516100	0.254606	-3.153953
F	-4.192225	-0.615485	-1.969536
F	-0.232677	-0.824569	1.644996

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	F9	1.340289
C1	F8	1.370937
C1	C2	1.560540
C1	C3	1.565801
C2	F7	1.353048
C2	F16	1.341403
C2	F6	1.320756
C3	F11	1.365410
C3	C4	1.552750
C3	F10	1.353982
C4	F13	1.409253
C4	C5	1.501190
C4	F12	1.375343
C5	F14	1.427559
C5	F15	1.422689

Total SCF energy

	Value	Units
Total Energy	-1283.67946673348547	Eh
Nuclear Repulsion	1446.50890179348039	Eh
Electronic Energy	-2730.18836852696586	Eh
One Electron Energy	-4692.18521485119163	Eh
Two Electron Energy	1961.99684632422577	Eh
Potential Energy	-2566.15952393549560	Eh
Kinetic Energy	1282.48005720201013	Eh
Virial Ratio	2.00093522665303
CCSD Energy	-1287.23145556	Eh
CCSD(T) Energy	-1287.34541637
T1 diagnostic	0.011854413

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.176433849	2.458792840	2.282358991
y	-0.122503639	0.058184891	-0.064318748
z	-0.281451970	1.970643020	1.689191050
μ [Debye]			7.219183279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.67946673	Eh
Final Single Point Energy	-1287.34541637	Eh
Nuclear Repulsion	1446.50890179	Eh
CCSD Energy	-1287.23145556	Eh
CCSD(T) Energy	-1287.34541637

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