/PFSA PFBS

Title:	/PFSA PFBS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500770
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C4F9O3S
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
/PFSA PFBS
C	-1.701934	0.228749	-0.095377
C	-2.438326	0.675772	-1.398443
C	-3.990141	0.517921	-1.452452
F	-2.101459	1.956745	-1.641800
F	-1.918914	-0.077990	-2.419625
F	-2.190660	-0.943531	0.354078
F	-1.835607	1.170679	0.849758
S	-5.020992	1.340620	-0.110286
F	-4.343059	1.022108	-2.668306
F	-4.254139	-0.815906	-1.484413
O	-4.541482	2.711181	-0.135096
O	-4.660440	0.572257	1.068783
O	-6.367750	1.132606	-0.607563
C	-0.162291	0.009173	-0.284570
F	0.105258	-1.091877	-0.994699
F	0.405802	-0.141389	0.923430
F	0.419042	1.054193	-0.885488

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	F6	1.347258
C1	F7	1.341037
C1	C14	1.566687
C1	C2	1.562077
C2	C3	1.560757
C2	F4	1.346697
C2	F5	1.371408
C3	F9	1.362739
C3	F10	1.360078
C3	S8	1.881727
S8	O11	1.452234
S8	O13	1.450624
S8	O12	1.452785
C14	F16	1.343377
C14	F15	1.337227
C14	F17	1.338326

Total SCF energy

	Value	Units
Total Energy	-1674.97193857993670	Eh
Nuclear Repulsion	1806.52962460710614	Eh
Electronic Energy	-3481.50155928605636	Eh
One Electron Energy	-5942.23535999673732	Eh
Two Electron Energy	2460.73380071068095	Eh
Potential Energy	-3345.26247452283997	Eh
Kinetic Energy	1670.29053594290326	Eh
Virial Ratio	2.00280274750787

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.017700551	11.527825212	3.510124661
y	2.818820269	-3.951706008	-1.132885739
z	2.144374112	-2.840221942	-0.695847830
μ [Debye]			9.540587051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1674.97193858	Eh
Dispersion correction	-0.0325086	Eh
Final Single Point Energy	-1675.01420076	Eh
Nuclear Repulsion	1806.52962461	Eh

JOB |

Atomic coordinates [Å]

17
/PFSA PFBS
C	-1.701934	0.228749	-0.095377
C	-2.438326	0.675772	-1.398443
C	-3.990141	0.517921	-1.452452
F	-2.101459	1.956745	-1.641800
F	-1.918914	-0.077990	-2.419625
F	-2.190660	-0.943531	0.354078
F	-1.835607	1.170679	0.849758
S	-5.020992	1.340620	-0.110286
F	-4.343059	1.022108	-2.668306
F	-4.254139	-0.815906	-1.484413
O	-4.541482	2.711181	-0.135096
O	-4.660440	0.572257	1.068783
O	-6.367750	1.132606	-0.607563
C	-0.162291	0.009173	-0.284570
F	0.105258	-1.091877	-0.994699
F	0.405802	-0.141389	0.923430
F	0.419042	1.054193	-0.885488

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	F6	1.347258
C1	F7	1.341037
C1	C14	1.566687
C1	C2	1.562077
C2	C3	1.560757
C2	F4	1.346697
C2	F5	1.371408
C3	F9	1.362739
C3	F10	1.360078
C3	S8	1.881727
S8	O11	1.452234
S8	O13	1.450624
S8	O12	1.452785
C14	F16	1.343377
C14	F15	1.337227
C14	F17	1.338326

Total SCF energy

	Value	Units
Total Energy	-1674.98170576458915	Eh
Nuclear Repulsion	1777.31171736466877	Eh
Electronic Energy	-3452.29341841712312	Eh
One Electron Energy	-5883.39993022194631	Eh
Two Electron Energy	2431.10651180482319	Eh
Potential Energy	-3344.91617421136561	Eh
Kinetic Energy	1669.93446844677669	Eh
Virial Ratio	2.00302241639608

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.017700551	11.527801697	3.510101146
y	2.818820269	-3.951631068	-1.132810799
z	2.144374112	-2.840270685	-0.695896573
μ [Debye]			9.540496635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1674.98170576	Eh
Dispersion correction	-0.0325086	Eh
Final Single Point Energy	-1675.01421437	Eh
Nuclear Repulsion	1777.31171736	Eh
Zero point vibrational energy	0.06348551	Eh


Total enthalpy	-1674.93422699	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02225565	Eh
Rotational entropy	0.01551554	Eh
Translational entropy	0.02042284	Eh
Final entropy	0.05819402	Eh
Final Gibbs free energy	-1674.99242101	Eh

JOB |

Atomic coordinates [Å]

17
/PFSA PFBS
C	-1.701934	0.228749	-0.095377
C	-2.438326	0.675772	-1.398443
C	-3.990141	0.517921	-1.452452
F	-2.101459	1.956745	-1.641800
F	-1.918914	-0.077990	-2.419625
F	-2.190660	-0.943531	0.354078
F	-1.835607	1.170679	0.849758
S	-5.020992	1.340620	-0.110286
F	-4.343059	1.022108	-2.668306
F	-4.254139	-0.815906	-1.484413
O	-4.541482	2.711181	-0.135096
O	-4.660440	0.572257	1.068783
O	-6.367750	1.132606	-0.607563
C	-0.162291	0.009173	-0.284570
F	0.105258	-1.091877	-0.994699
F	0.405802	-0.141389	0.923430
F	0.419042	1.054193	-0.885488

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	F6	1.347258
C1	F7	1.341037
C1	C14	1.566687
C1	C2	1.562077
C2	C3	1.560757
C2	F4	1.346697
C2	F5	1.371408
C3	F9	1.362739
C3	F10	1.360078
C3	S8	1.881727
S8	O11	1.452234
S8	O13	1.450624
S8	O12	1.452785
C14	F16	1.343377
C14	F15	1.337227
C14	F17	1.338326

Total SCF energy

	Value	Units
Total Energy	-1669.14442575498470	Eh
Nuclear Repulsion	1777.31171736466877	Eh
Electronic Energy	-3446.45614311965346	Eh
One Electron Energy	-5881.64240396784771	Eh
Two Electron Energy	2435.18626084819425	Eh
Potential Energy	-3336.72014509816108	Eh
Kinetic Energy	1667.57571934317639	Eh
Virial Ratio	2.00094071075371
CCSD Energy	-1672.92056728	Eh
CCSD(T) Energy	-1673.05057475
T1 diagnostic	0.012679120

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.017700551	11.617186541	3.599485990
y	2.818820269	-3.986789481	-1.167969212
z	2.144374112	-2.874622734	-0.730248622
μ [Debye]			9.796220907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.14442575	Eh
Final Single Point Energy	-1673.05057475	Eh
Nuclear Repulsion	1777.31171736	Eh
CCSD Energy	-1672.92056728	Eh
CCSD(T) Energy	-1673.05057475

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