/PFESA PFEESA

Title:	/PFESA PFEESA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500780
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C4F9O4S
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]

18
/PFESA PFEESA
C	-4.821066	0.494504	-1.232453
O	-4.915618	-1.900244	-1.288332
C	-4.501915	-3.127189	-1.681966
C	-5.103847	-4.164885	-0.690247
F	-4.702763	1.534705	-2.101226
F	-6.065620	0.560495	-0.687425
F	-3.676260	-0.844360	-2.856382
F	-4.719160	-5.401308	-1.053182
F	-4.692008	-3.940752	0.551163
F	-6.441123	-4.121237	-0.722925
F	-3.161766	-3.260710	-1.668110
F	-5.834848	-0.764518	-2.980266
S	-3.514112	0.628708	0.120914
O	-3.901114	-0.417524	1.050279
O	-2.282995	0.388407	-0.612397
O	-3.719493	1.988592	0.583726
C	-4.786777	-0.784502	-2.110603
F	-4.920189	-3.454001	-2.932765

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	F5	1.360434
C1	F6	1.360267
C1	C17	1.551831
C1	S13	1.886198
O2	C17	1.391981
O2	C3	1.353326
C3	F11	1.346855
C3	F18	1.358771
C3	C4	1.556484
C4	F10	1.338387
C4	F8	1.344785
C4	F9	1.327006
F7	C17	1.339036
F12	C17	1.362045
S13	O14	1.451927
S13	O16	1.451090
S13	O15	1.452976

Total SCF energy

	Value	Units
Total Energy	-1750.19786553530867	Eh
Nuclear Repulsion	1989.25589452654503	Eh
Electronic Energy	-3739.45375180766314	Eh
One Electron Energy	-6411.52019094320258	Eh
Two Electron Energy	2672.06643913553944	Eh
Potential Energy	-3495.56463582964261	Eh
Kinetic Energy	1745.36677029433417	Eh
Virial Ratio	2.00276795417628

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.389964021	-4.863508817	-1.473544796
y	6.517807601	-9.645375586	-3.127567986
z	4.321944750	-6.058054821	-1.736110071
μ [Debye]			9.833537448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1750.19786554	Eh
Dispersion correction	-0.0325552	Eh
Final Single Point Energy	-1750.25587693	Eh
Nuclear Repulsion	1989.25589453	Eh

JOB |

Atomic coordinates [Å]

18
/PFESA PFEESA
C	-4.821066	0.494504	-1.232453
O	-4.915618	-1.900244	-1.288332
C	-4.501915	-3.127189	-1.681966
C	-5.103847	-4.164885	-0.690247
F	-4.702763	1.534705	-2.101226
F	-6.065620	0.560495	-0.687425
F	-3.676260	-0.844360	-2.856382
F	-4.719160	-5.401308	-1.053182
F	-4.692008	-3.940752	0.551163
F	-6.441123	-4.121237	-0.722925
F	-3.161766	-3.260710	-1.668110
F	-5.834848	-0.764518	-2.980266
S	-3.514112	0.628708	0.120914
O	-3.901114	-0.417524	1.050279
O	-2.282995	0.388407	-0.612397
O	-3.719493	1.988592	0.583726
C	-4.786777	-0.784502	-2.110603
F	-4.920189	-3.454001	-2.932765

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	F5	1.360434
C1	F6	1.360267
C1	C17	1.551831
C1	S13	1.886198
O2	C17	1.391981
O2	C3	1.353326
C3	F11	1.346855
C3	F18	1.358771
C3	C4	1.556484
C4	F10	1.338387
C4	F8	1.344785
C4	F9	1.327006
F7	C17	1.339036
F12	C17	1.362045
S13	O14	1.451927
S13	O16	1.451090
S13	O15	1.452976

Total SCF energy

	Value	Units
Total Energy	-1750.22332131258963	Eh
Nuclear Repulsion	1906.63064415512622	Eh
Electronic Energy	-3656.85396629209299	Eh
One Electron Energy	-6245.01018356111035	Eh
Two Electron Energy	2588.15621726901736	Eh
Potential Energy	-3495.13177342247536	Eh
Kinetic Energy	1744.90845210988573	Eh
Virial Ratio	2.00304593011529

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.389964021	-4.863620762	-1.473656741
y	6.517807601	-9.645358527	-3.127550927
z	4.321944750	-6.057956667	-1.736011916
μ [Debye]			9.833498821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1750.22332131	Eh
Dispersion correction	-0.0325552	Eh
Final Single Point Energy	-1750.25587652	Eh
Nuclear Repulsion	1906.63064416	Eh
Zero point vibrational energy	0.06774088	Eh


Total enthalpy	-1750.17051422	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02550399	Eh
Rotational entropy	0.01578791	Eh
Translational entropy	0.02049664	Eh
Final entropy	0.06178855	Eh
Final Gibbs free energy	-1750.23230277	Eh

JOB |

Atomic coordinates [Å]

18
/PFESA PFEESA
C	-4.821066	0.494504	-1.232453
O	-4.915618	-1.900244	-1.288332
C	-4.501915	-3.127189	-1.681966
C	-5.103847	-4.164885	-0.690247
F	-4.702763	1.534705	-2.101226
F	-6.065620	0.560495	-0.687425
F	-3.676260	-0.844360	-2.856382
F	-4.719160	-5.401308	-1.053182
F	-4.692008	-3.940752	0.551163
F	-6.441123	-4.121237	-0.722925
F	-3.161766	-3.260710	-1.668110
F	-5.834848	-0.764518	-2.980266
S	-3.514112	0.628708	0.120914
O	-3.901114	-0.417524	1.050279
O	-2.282995	0.388407	-0.612397
O	-3.719493	1.988592	0.583726
C	-4.786777	-0.784502	-2.110603
F	-4.920189	-3.454001	-2.932765

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	F5	1.360434
C1	F6	1.360267
C1	C17	1.551831
C1	S13	1.886198
O2	C17	1.391981
O2	C3	1.353326
C3	F11	1.346855
C3	F18	1.358771
C3	C4	1.556484
C4	F10	1.338387
C4	F8	1.344785
C4	F9	1.327006
F7	C17	1.339036
F12	C17	1.362045
S13	O14	1.451927
S13	O16	1.451090
S13	O15	1.452976

Total SCF energy

	Value	Units
Total Energy	-1744.06200705480774	Eh
Nuclear Repulsion	1906.63064415512622	Eh
Electronic Energy	-3650.69265120993396	Eh
One Electron Energy	-6243.18601450306869	Eh
Two Electron Energy	2592.49336329313473	Eh
Potential Energy	-3486.40711373077283	Eh
Kinetic Energy	1742.34510667596533	Eh
Virial Ratio	2.00098539627555
CCSD Energy	-1748.06107946	Eh
CCSD(T) Energy	-1748.19903358
T1 diagnostic	0.012595255

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.389964021	-4.916105396	-1.526141375
y	6.517807601	-9.711651710	-3.193844109
z	4.321944750	-6.115585343	-1.793640593
μ [Debye]			10.086453469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.06200705	Eh
Final Single Point Energy	-1748.19903358	Eh
Nuclear Repulsion	1906.63064416	Eh
CCSD Energy	-1748.06107946	Eh
CCSD(T) Energy	-1748.19903358

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