/PFESA Nafion Byproduct 4

JOB |

Atomic coordinates [Å]

27
/PFESA Nafion Byproduct 4
C	-7.209026	-0.800713	-1.392135
O	-5.110682	-1.434579	-2.347985
C	-3.791720	-1.381395	-2.782636
C	-3.744668	-2.156009	-4.151507
C	-2.824235	-1.884000	-1.654678
F	-7.778256	0.298403	-0.840075
F	-7.944188	-1.148479	-2.470536
F	-5.155676	0.328707	-0.937031
F	-2.493458	-2.047321	-4.660282
F	-4.578884	-1.487050	-4.975876
F	-1.579015	-2.029191	-2.146159
F	-2.768497	-0.973337	-0.679771
F	-3.215326	-3.038195	-1.141294
F	-3.380952	-0.114846	-3.076583
F	-5.996904	0.548040	-2.918084
S	-7.215496	-2.208553	-0.123789
O	-5.920117	-2.102682	0.511322
O	-8.377254	-1.919360	0.680579
O	-7.384259	-3.408122	-0.967100
C	-5.811954	-0.334012	-1.901602
C	-4.145321	-3.664954	-4.187228
C	-5.556826	-3.944092	-3.596211
O	-6.528069	-3.782673	-4.285547
O	-5.475820	-4.294029	-2.343291
H	-6.311699	-4.026690	-1.803580
F	-3.172709	-4.369662	-3.556185
F	-4.119245	-4.027005	-5.494441

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	1.355304
C1	F7	1.350686
C1	C20	1.558582
C1	S16	1.894929
O2	C3	1.389752
O2	C20	1.379235
C3	F14	1.363555
C3	C5	1.568735
C3	C4	1.573546
C4	F9	1.355061
C4	C21	1.561638
C4	F10	1.350188
C5	F11	1.346554
C5	F12	1.335237
C5	F13	1.322377
F8	C20	1.341751
F15	C20	1.358476
S16	O17	1.446576
S16	O19	1.476015
S16	O18	1.442332
C21	F27	1.356675
C21	F26	1.356762
C21	C22	1.555495
C22	O24	1.303390
C22	O23	1.201896
O24	H25	1.030268

Total SCF energy

	Value	Units
Total Energy	-2315.07066704120643	Eh
Nuclear Repulsion	3602.79959560556108	Eh
Electronic Energy	-5917.87024687314806	Eh
One Electron Energy	-10417.70348806226866	Eh
Two Electron Energy	4499.83324118912060	Eh
Potential Energy	-4623.59293619572054	Eh
Kinetic Energy	2308.52226915451456	Eh
Virial Ratio	2.00283661889434

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.492677272	12.050146227	2.557468954
y	-6.942626565	7.638617565	0.695991000
z	5.558548468	-7.090929003	-1.532380535
μ [Debye]			7.781905024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2315.07066704	Eh
Dispersion correction	-0.05942383	Eh
Final Single Point Energy	-2315.19104356	Eh
Nuclear Repulsion	3602.79959561	Eh

JOB |

Atomic coordinates [Å]

27
/PFESA Nafion Byproduct 4
C	-7.209026	-0.800713	-1.392135
O	-5.110682	-1.434579	-2.347985
C	-3.791720	-1.381395	-2.782636
C	-3.744668	-2.156009	-4.151507
C	-2.824235	-1.884000	-1.654678
F	-7.778256	0.298403	-0.840075
F	-7.944188	-1.148479	-2.470536
F	-5.155676	0.328707	-0.937031
F	-2.493458	-2.047321	-4.660282
F	-4.578884	-1.487050	-4.975876
F	-1.579015	-2.029191	-2.146159
F	-2.768497	-0.973337	-0.679771
F	-3.215326	-3.038195	-1.141294
F	-3.380952	-0.114846	-3.076583
F	-5.996904	0.548040	-2.918084
S	-7.215496	-2.208553	-0.123789
O	-5.920117	-2.102682	0.511322
O	-8.377254	-1.919360	0.680579
O	-7.384259	-3.408122	-0.967100
C	-5.811954	-0.334012	-1.901602
C	-4.145321	-3.664954	-4.187228
C	-5.556826	-3.944092	-3.596211
O	-6.528069	-3.782673	-4.285547
O	-5.475820	-4.294029	-2.343291
H	-6.311699	-4.026690	-1.803580
F	-3.172709	-4.369662	-3.556185
F	-4.119245	-4.027005	-5.494441

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	1.355304
C1	F7	1.350686
C1	C20	1.558582
C1	S16	1.894929
O2	C3	1.389752
O2	C20	1.379235
C3	F14	1.363555
C3	C5	1.568735
C3	C4	1.573546
C4	F9	1.355061
C4	C21	1.561638
C4	F10	1.350188
C5	F11	1.346554
C5	F12	1.335237
C5	F13	1.322377
F8	C20	1.341751
F15	C20	1.358476
S16	O17	1.446576
S16	O19	1.476015
S16	O18	1.442332
C21	F27	1.356675
C21	F26	1.356762
C21	C22	1.555495
C22	O24	1.303390
C22	O23	1.201896
O24	H25	1.030268

Total SCF energy

	Value	Units
Total Energy	-2315.13161754834937	Eh
Nuclear Repulsion	3475.58141102048512	Eh
Electronic Energy	-5790.71302737468432	Eh
One Electron Energy	-10161.50897075210014	Eh
Two Electron Energy	4370.79594337741582	Eh
Potential Energy	-4622.98335809861419	Eh
Kinetic Energy	2307.85174055026528	Eh
Virial Ratio	2.00315439543632

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.492677272	12.050143514	2.557466242
y	-6.942626565	7.638580745	0.695954180
z	5.558548468	-7.090927827	-1.532379359
μ [Debye]			7.781876493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2315.13161755	Eh
Dispersion correction	-0.05942383	Eh
Final Single Point Energy	-2315.19104138	Eh
Nuclear Repulsion	3475.58141102	Eh
Zero point vibrational energy	0.11387725	Eh


Total enthalpy	-2315.0526062	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03670607	Eh
Rotational entropy	0.01657045	Eh
Translational entropy	0.02097318	Eh
Final entropy	0.07424971	Eh
Final Gibbs free energy	-2315.12685591	Eh

JOB |

Atomic coordinates [Å]

27
/PFESA Nafion Byproduct 4
C	-7.209026	-0.800713	-1.392135
O	-5.110682	-1.434579	-2.347985
C	-3.791720	-1.381395	-2.782636
C	-3.744668	-2.156009	-4.151507
C	-2.824235	-1.884000	-1.654678
F	-7.778256	0.298403	-0.840075
F	-7.944188	-1.148479	-2.470536
F	-5.155676	0.328707	-0.937031
F	-2.493458	-2.047321	-4.660282
F	-4.578884	-1.487050	-4.975876
F	-1.579015	-2.029191	-2.146159
F	-2.768497	-0.973337	-0.679771
F	-3.215326	-3.038195	-1.141294
F	-3.380952	-0.114846	-3.076583
F	-5.996904	0.548040	-2.918084
S	-7.215496	-2.208553	-0.123789
O	-5.920117	-2.102682	0.511322
O	-8.377254	-1.919360	0.680579
O	-7.384259	-3.408122	-0.967100
C	-5.811954	-0.334012	-1.901602
C	-4.145321	-3.664954	-4.187228
C	-5.556826	-3.944092	-3.596211
O	-6.528069	-3.782673	-4.285547
O	-5.475820	-4.294029	-2.343291
H	-6.311699	-4.026690	-1.803580
F	-3.172709	-4.369662	-3.556185
F	-4.119245	-4.027005	-5.494441

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	1.355304
C1	F7	1.350686
C1	C20	1.558582
C1	S16	1.894929
O2	C3	1.389752
O2	C20	1.379235
C3	F14	1.363555
C3	C5	1.568735
C3	C4	1.573546
C4	F9	1.355061
C4	C21	1.561638
C4	F10	1.350188
C5	F11	1.346554
C5	F12	1.335237
C5	F13	1.322377
F8	C20	1.341751
F15	C20	1.358476
S16	O17	1.446576
S16	O19	1.476015
S16	O18	1.442332
C21	F27	1.356675
C21	F26	1.356762
C21	C22	1.555495
C22	O24	1.303390
C22	O23	1.201896
O24	H25	1.030268

Total SCF energy

	Value	Units
Total Energy	-2306.52634501243074	Eh
Nuclear Repulsion	3475.58141102048512	Eh
Electronic Energy	-5782.10775603291586	Eh
One Electron Energy	-10158.73338979537039	Eh
Two Electron Energy	4376.62563376245453	Eh
Potential Energy	-4610.76980674017796	Eh
Kinetic Energy	2304.24346172774722	Eh
Virial Ratio	2.00099073006937
CCSD Energy	-2312.22283481	Eh
CCSD(T) Energy	-2312.42334574
T1 diagnostic	0.012745332

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.492677272	12.171980517	2.679303245
y	-6.942626565	7.622393394	0.679766829
z	5.558548468	-7.183051796	-1.624503328
μ [Debye]			8.149529175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2306.52634501	Eh
Final Single Point Energy	-2312.42334574	Eh
Nuclear Repulsion	3475.58141102	Eh
CCSD Energy	-2312.22283481	Eh
CCSD(T) Energy	-2312.42334574

Report data

This HTML file

Title:	/PFESA Nafion Byproduct 4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500778
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C7HF12O6S
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