/PFESA Nafion Byproduct 6

JOB |

Atomic coordinates [Å]

24
/PFESA Nafion Byproduct 6
C	-3.400359	0.053505	-1.497566
O	-4.517103	-2.035473	-1.673592
C	-4.845966	-3.351833	-1.926604
C	-6.406935	-3.372341	-1.823930
C	-4.163551	-4.365871	-0.936089
F	-3.499553	0.130983	-0.145418
F	-2.216531	0.616102	-1.851881
F	-2.347624	-2.033205	-1.053071
F	-6.748827	-3.290910	-0.512282
F	-6.868301	-4.551600	-2.304042
F	-4.118290	-3.878218	0.303739
F	-4.839422	-5.526390	-0.904315
F	-2.916937	-4.645750	-1.333582
F	-4.497642	-3.759290	-3.178889
F	-2.838418	-1.619669	-3.116675
S	-4.826508	0.988602	-2.299558
O	-5.986497	0.516168	-1.550124
O	-4.459739	2.368295	-2.060781
O	-4.769694	0.529878	-3.675829
C	-3.277261	-1.454287	-1.862136
C	-7.096096	-2.211230	-2.578262
H	-6.766841	-1.224899	-2.245092
F	-6.866611	-2.369970	-3.906457
F	-8.439180	-2.353031	-2.369272

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	F7	1.357757
C1	F6	1.357994
C1	C20	1.556117
C1	S16	1.884542
O2	C20	1.382221
O2	C3	1.380206
C3	C4	1.564477
C3	F14	1.362193
C3	C5	1.573240
C4	F9	1.357918
C4	F10	1.354259
C4	C21	1.546654
C5	F11	1.333052
C5	F13	1.338051
C5	F12	1.343360
F8	C20	1.361601
F15	C20	1.339329
S16	O17	1.459596
S16	O19	1.451819
S16	O18	1.447441
C21	F24	1.366623
C21	H22	1.091907
C21	F23	1.357190

Total SCF energy

	Value	Units
Total Energy	-2126.55287468730739	Eh
Nuclear Repulsion	2902.35279813648413	Eh
Electronic Energy	-5028.90567682729124	Eh
One Electron Energy	-8758.08636991996354	Eh
Two Electron Energy	3729.18069309267230	Eh
Potential Energy	-4246.99258067585288	Eh
Kinetic Energy	2120.43970598854594	Eh
Virial Ratio	2.00288297218803

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.881010986	3.304199900	0.423188915
y	10.346555696	-13.952027958	-3.605472262
z	-2.057400819	2.883578073	0.826177253
μ [Debye]			9.463236484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2126.55287469	Eh
Dispersion correction	-0.04832104	Eh
Final Single Point Energy	-2126.61563698	Eh
Nuclear Repulsion	2902.35279814	Eh

JOB |

Atomic coordinates [Å]

24
/PFESA Nafion Byproduct 6
C	-3.400359	0.053505	-1.497566
O	-4.517103	-2.035473	-1.673592
C	-4.845966	-3.351833	-1.926604
C	-6.406935	-3.372341	-1.823930
C	-4.163551	-4.365871	-0.936089
F	-3.499553	0.130983	-0.145418
F	-2.216531	0.616102	-1.851881
F	-2.347624	-2.033205	-1.053071
F	-6.748827	-3.290910	-0.512282
F	-6.868301	-4.551600	-2.304042
F	-4.118290	-3.878218	0.303739
F	-4.839422	-5.526390	-0.904315
F	-2.916937	-4.645750	-1.333582
F	-4.497642	-3.759290	-3.178889
F	-2.838418	-1.619669	-3.116675
S	-4.826508	0.988602	-2.299558
O	-5.986497	0.516168	-1.550124
O	-4.459739	2.368295	-2.060781
O	-4.769694	0.529878	-3.675829
C	-3.277261	-1.454287	-1.862136
C	-7.096096	-2.211230	-2.578262
H	-6.766841	-1.224899	-2.245092
F	-6.866611	-2.369970	-3.906457
F	-8.439180	-2.353031	-2.369272

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	F7	1.357757
C1	F6	1.357994
C1	C20	1.556117
C1	S16	1.884542
O2	C20	1.382221
O2	C3	1.380206
C3	C4	1.564477
C3	F14	1.362193
C3	C5	1.573240
C4	F9	1.357918
C4	F10	1.354259
C4	C21	1.546654
C5	F11	1.333052
C5	F13	1.338051
C5	F12	1.343360
F8	C20	1.361601
F15	C20	1.339329
S16	O17	1.459596
S16	O19	1.451819
S16	O18	1.447441
C21	F24	1.366623
C21	H22	1.091907
C21	F23	1.357190

Total SCF energy

	Value	Units
Total Energy	-2126.56732037452457	Eh
Nuclear Repulsion	2849.95094029179290	Eh
Electronic Energy	-4976.51824999724158	Eh
One Electron Energy	-8652.68585844622430	Eh
Two Electron Energy	3676.16760844898317	Eh
Potential Energy	-4246.52221908744104	Eh
Kinetic Energy	2119.95489871291602	Eh
Virial Ratio	2.00311913317855

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.881010986	3.304197461	0.423186476
y	10.346555696	-13.952020586	-3.605464890
z	-2.057400819	2.883576560	0.826175741
μ [Debye]			9.463216780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2126.56732037	Eh
Dispersion correction	-0.04832104	Eh
Final Single Point Energy	-2126.61564142	Eh
Nuclear Repulsion	2849.95094029	Eh
Zero point vibrational energy	0.10078169	Eh


Total enthalpy	-2126.49251267	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03355244	Eh
Rotational entropy	0.01637471	Eh
Translational entropy	0.02082433	Eh
Final entropy	0.07075148	Eh
Final Gibbs free energy	-2126.56326415	Eh

JOB |

Atomic coordinates [Å]

24
/PFESA Nafion Byproduct 6
C	-3.400359	0.053505	-1.497566
O	-4.517103	-2.035473	-1.673592
C	-4.845966	-3.351833	-1.926604
C	-6.406935	-3.372341	-1.823930
C	-4.163551	-4.365871	-0.936089
F	-3.499553	0.130983	-0.145418
F	-2.216531	0.616102	-1.851881
F	-2.347624	-2.033205	-1.053071
F	-6.748827	-3.290910	-0.512282
F	-6.868301	-4.551600	-2.304042
F	-4.118290	-3.878218	0.303739
F	-4.839422	-5.526390	-0.904315
F	-2.916937	-4.645750	-1.333582
F	-4.497642	-3.759290	-3.178889
F	-2.838418	-1.619669	-3.116675
S	-4.826508	0.988602	-2.299558
O	-5.986497	0.516168	-1.550124
O	-4.459739	2.368295	-2.060781
O	-4.769694	0.529878	-3.675829
C	-3.277261	-1.454287	-1.862136
C	-7.096096	-2.211230	-2.578262
H	-6.766841	-1.224899	-2.245092
F	-6.866611	-2.369970	-3.906457
F	-8.439180	-2.353031	-2.369272

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	F7	1.357757
C1	F6	1.357994
C1	C20	1.556117
C1	S16	1.884542
O2	C20	1.382221
O2	C3	1.380206
C3	C4	1.564477
C3	F14	1.362193
C3	C5	1.573240
C4	F9	1.357918
C4	F10	1.354259
C4	C21	1.546654
C5	F11	1.333052
C5	F13	1.338051
C5	F12	1.343360
F8	C20	1.361601
F15	C20	1.339329
S16	O17	1.459596
S16	O19	1.451819
S16	O18	1.447441
C21	F24	1.366623
C21	H22	1.091907
C21	F23	1.357190

Total SCF energy

	Value	Units
Total Energy	-2118.84405343818526	Eh
Nuclear Repulsion	2849.95094029179290	Eh
Electronic Energy	-4968.79499372997816	Eh
One Electron Energy	-8650.43939151149243	Eh
Two Electron Energy	3681.64439778151427	Eh
Potential Energy	-4235.65883885880612	Eh
Kinetic Energy	2116.81478542062086	Eh
Virial Ratio	2.00095864221638
CCSD Energy	-2123.92672357	Eh
CCSD(T) Energy	-2124.10018381
T1 diagnostic	0.012289707

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.881010986	3.348547531	0.467536545
y	10.346555696	-13.992378745	-3.645823049
z	-2.057400819	2.932150224	0.874749405
μ [Debye]			9.603760066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2118.84405344	Eh
Final Single Point Energy	-2124.10018381	Eh
Nuclear Repulsion	2849.95094029	Eh
CCSD Energy	-2123.92672357	Eh
CCSD(T) Energy	-2124.10018381

Report data

This HTML file

Title:	/PFESA Nafion Byproduct 6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500779
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C6HF12O4S
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