/PFECA Gen X (Decarboxylated)

Title:	/PFECA Gen X (Decarboxylated)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500784
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C5F11O
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]

17
/PFECA Gen X (Decarboxylated)
C	-5.222705	0.277803	1.652962
C	-3.846198	-0.445786	1.592833
C	-3.070466	-0.559951	2.942617
O	-3.855361	-1.118457	3.840012
C	-3.221568	-1.393953	5.168980
C	-4.343882	-1.050362	6.112003
F	-6.131509	-0.423952	2.322588
F	-5.114276	1.490418	2.203972
F	-5.681545	0.441927	0.391629
F	-3.085025	0.232721	0.695303
F	-4.072380	-1.681393	1.089402
F	-2.641796	0.701811	3.264403
F	-1.930844	-1.265416	2.660170
F	-3.179904	-2.816061	5.192213
F	-4.011597	-1.373535	7.388565
F	-5.567994	-1.659448	5.907165
F	-4.610621	0.280177	6.094820

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	F8	1.336340
C1	F9	1.352195
C1	F7	1.329204
C1	C2	1.556267
C2	C3	1.560997
C2	F10	1.358424
C2	F11	1.353265
C3	F12	1.370893
C3	F13	1.369743
C3	O4	1.316551
O4	C5	1.497914
C5	F14	1.422908
C5	C6	1.505635
C6	F15	1.358111
C6	F16	1.382532
C6	F17	1.357122

Total SCF energy

	Value	Units
Total Energy	-1364.09708326937175	Eh
Nuclear Repulsion	1627.31276960750824	Eh
Electronic Energy	-2991.40984474616835	Eh
One Electron Energy	-5158.16221566892546	Eh
Two Electron Energy	2166.75237092275711	Eh
Potential Energy	-2723.88339325779771	Eh
Kinetic Energy	1359.78630998842596	Eh
Virial Ratio	2.00317018435123

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.714594284	-1.742205429	-1.027611145
y	-0.508571147	1.524703717	1.016132570
z	0.506266508	-2.743608680	-2.237342172
μ [Debye]			6.770068384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1364.09708327	Eh
Dispersion correction	-0.024625	Eh
Final Single Point Energy	-1364.15052199	Eh
Nuclear Repulsion	1627.31276961	Eh

JOB |

Atomic coordinates [Å]

17
/PFECA Gen X (Decarboxylated)
C	-5.222705	0.277803	1.652962
C	-3.846198	-0.445786	1.592833
C	-3.070466	-0.559951	2.942617
O	-3.855361	-1.118457	3.840012
C	-3.221568	-1.393953	5.168980
C	-4.343882	-1.050362	6.112003
F	-6.131509	-0.423952	2.322588
F	-5.114276	1.490418	2.203972
F	-5.681545	0.441927	0.391629
F	-3.085025	0.232721	0.695303
F	-4.072380	-1.681393	1.089402
F	-2.641796	0.701811	3.264403
F	-1.930844	-1.265416	2.660170
F	-3.179904	-2.816061	5.192213
F	-4.011597	-1.373535	7.388565
F	-5.567994	-1.659448	5.907165
F	-4.610621	0.280177	6.094820

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	F8	1.336340
C1	F9	1.352195
C1	F7	1.329204
C1	C2	1.556267
C2	C3	1.560997
C2	F10	1.358424
C2	F11	1.353265
C3	F12	1.370893
C3	F13	1.369743
C3	O4	1.316551
O4	C5	1.497914
C5	F14	1.422908
C5	C6	1.505635
C6	F15	1.358111
C6	F16	1.382532
C6	F17	1.357122

Total SCF energy

	Value	Units
Total Energy	-1364.12589748335381	Eh
Nuclear Repulsion	1546.41208143213476	Eh
Electronic Energy	-2910.53798250418640	Eh
One Electron Energy	-4995.99423689173636	Eh
Two Electron Energy	2085.45625438754996	Eh
Potential Energy	-2723.60613980532162	Eh
Kinetic Energy	1359.48024232196781	Eh
Virial Ratio	2.00341722889143

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.714594284	-1.742217973	-1.027623690
y	-0.508571147	1.524697486	1.016126339
z	0.506266508	-2.743611056	-2.237344548
μ [Debye]			6.770079717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1364.12589748	Eh
Dispersion correction	-0.024625	Eh
Final Single Point Energy	-1364.15052249	Eh
Nuclear Repulsion	1546.41208143	Eh
Zero point vibrational energy	0.06249773	Eh


Total enthalpy	-1364.07142428	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02285185	Eh
Rotational entropy	0.01559978	Eh
Translational entropy	0.02035469	Eh
Final entropy	0.05880631	Eh
Final Gibbs free energy	-1364.13023059	Eh

JOB |

Atomic coordinates [Å]

17
/PFECA Gen X (Decarboxylated)
C	-5.222705	0.277803	1.652962
C	-3.846198	-0.445786	1.592833
C	-3.070466	-0.559951	2.942617
O	-3.855361	-1.118457	3.840012
C	-3.221568	-1.393953	5.168980
C	-4.343882	-1.050362	6.112003
F	-6.131509	-0.423952	2.322588
F	-5.114276	1.490418	2.203972
F	-5.681545	0.441927	0.391629
F	-3.085025	0.232721	0.695303
F	-4.072380	-1.681393	1.089402
F	-2.641796	0.701811	3.264403
F	-1.930844	-1.265416	2.660170
F	-3.179904	-2.816061	5.192213
F	-4.011597	-1.373535	7.388565
F	-5.567994	-1.659448	5.907165
F	-4.610621	0.280177	6.094820

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	F8	1.336340
C1	F9	1.352195
C1	F7	1.329204
C1	C2	1.556267
C2	C3	1.560997
C2	F10	1.358424
C2	F11	1.353265
C3	F12	1.370893
C3	F13	1.369743
C3	O4	1.316551
O4	C5	1.497914
C5	F14	1.422908
C5	C6	1.505635
C6	F15	1.358111
C6	F16	1.382532
C6	F17	1.357122

Total SCF energy

	Value	Units
Total Energy	-1358.62074990154338	Eh
Nuclear Repulsion	1546.41208143213476	Eh
Electronic Energy	-2905.03283133367813	Eh
One Electron Energy	-4995.25723077513612	Eh
Two Electron Energy	2090.22439944145799	Eh
Potential Energy	-2715.89031315598368	Eh
Kinetic Energy	1357.26956325444053	Eh
Virial Ratio	2.00099551826968
CCSD Energy	-1362.3938861	Eh
CCSD(T) Energy	-1362.51582174
T1 diagnostic	0.011758180

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.714594284	-1.738594419	-1.024000135
y	-0.508571147	1.580666599	1.072095452
z	0.506266508	-2.732715078	-2.226448570
μ [Debye]			6.799030839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1358.6207499	Eh
Final Single Point Energy	-1362.51582174	Eh
Nuclear Repulsion	1546.41208143	Eh
CCSD Energy	-1362.3938861	Eh
CCSD(T) Energy	-1362.51582174

Report data

Creative Commons License

This HTML file

Creative Commons License