/PFCA PFPeA (Decarboxylated)

Title:	/PFCA PFPeA (Decarboxylated)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500820
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C4F9
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]

13
/PFCA PFPeA (Decarboxylated)
C	-0.547737	-0.441187	-1.525014
C	-1.695157	-0.650963	-0.493857
C	-2.328348	0.621391	0.138192
C	-2.675866	1.692861	-0.856309
F	0.413136	0.355703	-1.048866
F	-0.979656	0.029292	-2.689253
F	-1.161679	-1.413382	0.506634
F	-2.633913	-1.407598	-1.110029
F	-3.355016	0.105733	0.957083
F	-1.411809	1.114973	1.032082
F	-3.366775	2.671308	-0.088989
F	-3.717643	1.120518	-1.652958
F	0.026450	-1.648114	-1.776667

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	C2	1.556876
C1	F6	1.327915
C1	F13	1.360034
C1	F5	1.336049
C2	F7	1.366332
C2	C3	1.555410
C2	F8	1.354041
C3	F9	1.410862
C3	C4	1.502614
C3	F10	1.372117
C4	F12	1.430918
C4	F11	1.422496

Total SCF energy

	Value	Units
Total Energy	-1051.05750497487043	Eh
Nuclear Repulsion	1010.85109636156869	Eh
Electronic Energy	-2061.90858874318201	Eh
One Electron Energy	-3491.81501305208212	Eh
Two Electron Energy	1429.90642430890034	Eh
Potential Energy	-2098.64616629331067	Eh
Kinetic Energy	1047.58866131844024	Eh
Virial Ratio	2.00331126498836

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.024202919	1.402794212	1.378591293
y	0.370156111	-2.151379648	-1.781223538
z	-0.058381992	-0.083041459	-0.141423451
μ [Debye]			5.736400454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1051.05750497	Eh
Dispersion correction	-0.0184713	Eh
Final Single Point Energy	-1051.08536631	Eh
Nuclear Repulsion	1010.85109636	Eh

JOB |

Atomic coordinates [Å]

13
/PFCA PFPeA (Decarboxylated)
C	-0.547737	-0.441187	-1.525014
C	-1.695157	-0.650963	-0.493857
C	-2.328348	0.621391	0.138192
C	-2.675866	1.692861	-0.856309
F	0.413136	0.355703	-1.048866
F	-0.979656	0.029292	-2.689253
F	-1.161679	-1.413382	0.506634
F	-2.633913	-1.407598	-1.110029
F	-3.355016	0.105733	0.957083
F	-1.411809	1.114973	1.032082
F	-3.366775	2.671308	-0.088989
F	-3.717643	1.120518	-1.652958
F	0.026450	-1.648114	-1.776667

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	C2	1.556876
C1	F6	1.327915
C1	F13	1.360034
C1	F5	1.336049
C2	F7	1.366332
C2	C3	1.555410
C2	F8	1.354041
C3	F9	1.410862
C3	C4	1.502614
C3	F10	1.372117
C4	F12	1.430918
C4	F11	1.422496

Total SCF energy

	Value	Units
Total Energy	-1051.06689638305284	Eh
Nuclear Repulsion	1011.78315266385744	Eh
Electronic Energy	-2062.85004828514184	Eh
One Electron Energy	-3493.38475646638017	Eh
Two Electron Energy	1430.53470818123833	Eh
Potential Energy	-2098.56300257922339	Eh
Kinetic Energy	1047.49610619617033	Eh
Virial Ratio	2.00340888158511

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.024202919	1.402783217	1.378580297
y	0.370156111	-2.151353421	-1.781197310
z	-0.058381992	-0.083045830	-0.141427822
μ [Debye]			5.736331462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1051.06689638	Eh
Dispersion correction	-0.0184713	Eh
Final Single Point Energy	-1051.08536768	Eh
Nuclear Repulsion	1011.78315266	Eh
Zero point vibrational energy	0.0457001	Eh


Total enthalpy	-1051.02679017	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01572487	Eh
Rotational entropy	0.01469122	Eh
Translational entropy	0.01998163	Eh
Final entropy	0.05039772	Eh
Final Gibbs free energy	-1051.07718789	Eh

JOB |

Atomic coordinates [Å]

13
/PFCA PFPeA (Decarboxylated)
C	-0.547737	-0.441187	-1.525014
C	-1.695157	-0.650963	-0.493857
C	-2.328348	0.621391	0.138192
C	-2.675866	1.692861	-0.856309
F	0.413136	0.355703	-1.048866
F	-0.979656	0.029292	-2.689253
F	-1.161679	-1.413382	0.506634
F	-2.633913	-1.407598	-1.110029
F	-3.355016	0.105733	0.957083
F	-1.411809	1.114973	1.032082
F	-3.366775	2.671308	-0.088989
F	-3.717643	1.120518	-1.652958
F	0.026450	-1.648114	-1.776667

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	C2	1.556876
C1	F6	1.327915
C1	F13	1.360034
C1	F5	1.336049
C2	F7	1.366332
C2	C3	1.555410
C2	F8	1.354041
C3	F9	1.410862
C3	C4	1.502614
C3	F10	1.372117
C4	F12	1.430918
C4	F11	1.422496

Total SCF energy

	Value	Units
Total Energy	-1046.83966883388075	Eh
Nuclear Repulsion	1011.78315266385744	Eh
Electronic Energy	-2058.62282149773819	Eh
One Electron Energy	-3492.86519440142229	Eh
Two Electron Energy	1434.24237290368410	Eh
Potential Energy	-2092.70359188612929	Eh
Kinetic Energy	1045.86392305224877	Eh
Virial Ratio	2.00093295672613
CCSD Energy	-1049.73372012	Eh
CCSD(T) Energy	-1049.82648133
T1 diagnostic	0.011958314

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.024202919	1.503665878	1.479462959
y	0.370156111	-2.210041833	-1.839885723
z	-0.058381992	-0.081622799	-0.140004790
μ [Debye]			6.011549194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1046.83966883	Eh
Final Single Point Energy	-1049.82648134	Eh
Nuclear Repulsion	1011.78315266	Eh
CCSD Energy	-1049.73372012	Eh
CCSD(T) Energy	-1049.82648133

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