/PFSA PFHpS

JOB |

Atomic coordinates [Å]

26
/PFSA PFHpS
C	-1.771358	-0.332521	-0.848133
C	-2.988591	0.416126	-0.210534
C	-0.625966	-0.635841	0.188936
C	-4.343907	0.388645	-0.986657
F	-3.208277	-0.167086	1.010508
F	-2.621965	1.691116	0.014145
F	-1.235465	0.423199	-1.821040
F	-2.162105	-1.517258	-1.350309
C	0.750828	-0.959874	-0.493038
F	-0.970116	-1.701706	0.945900
F	-0.432313	0.423330	1.001339
S	-4.368619	1.011799	-2.762390
F	-4.807657	-0.888583	-0.937867
F	-5.185074	1.145922	-0.228039
C	1.758912	-1.690517	0.459543
F	0.562491	-1.754303	-1.563689
F	1.325445	0.191307	-0.900562
O	-3.582525	0.003763	-3.452869
O	-3.747432	2.319513	-2.649061
O	-5.789416	1.008588	-3.053481
C	3.242864	-1.656057	-0.030359
F	1.737851	-1.126360	1.685640
F	1.408994	-2.986687	0.570673
F	3.967241	-2.485338	0.734531
F	3.763945	-0.433439	0.077371
F	3.340180	-2.060451	-1.299020

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	C2	1.564820
C1	F8	1.344792
C1	F7	1.343444
C1	C3	1.574623
C2	F6	1.345546
C2	F5	1.370891
C2	C4	1.562051
C3	F10	1.351851
C3	F11	1.348830
C3	C9	1.570238
C4	F13	1.359690
C4	F14	1.362546
C4	S12	1.882063
C9	F17	1.349622
C9	C15	1.567636
C9	F16	1.346433
S12	O19	1.452182
S12	O20	1.450313
S12	O18	1.452874
C15	F22	1.349826
C15	F23	1.347163
C15	C21	1.563107
C21	F26	1.335105
C21	F24	1.340703
C21	F25	1.333389

Total SCF energy

	Value	Units
Total Energy	-2388.35946010777207	Eh
Nuclear Repulsion	3399.68653070886967	Eh
Electronic Energy	-5788.04598538271330	Eh
One Electron Energy	-10116.12058509289636	Eh
Two Electron Energy	4328.07459971018307	Eh
Potential Energy	-4769.75547623888087	Eh
Kinetic Energy	2381.39601613110881	Eh
Virial Ratio	2.00292410163177

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.829501240	16.187132529	5.357631289
y	4.826437522	-7.051913867	-2.225476344
z	-7.334823789	10.438256033	3.103432245
μ [Debye]			16.723456568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.35946011	Eh
Dispersion correction	-0.05126611	Eh
Final Single Point Energy	-2388.42172192	Eh
Nuclear Repulsion	3399.68653071	Eh

JOB |

Atomic coordinates [Å]

26
/PFSA PFHpS
C	-1.771358	-0.332521	-0.848133
C	-2.988591	0.416126	-0.210534
C	-0.625966	-0.635841	0.188936
C	-4.343907	0.388645	-0.986657
F	-3.208277	-0.167086	1.010508
F	-2.621965	1.691116	0.014145
F	-1.235465	0.423199	-1.821040
F	-2.162105	-1.517258	-1.350309
C	0.750828	-0.959874	-0.493038
F	-0.970116	-1.701706	0.945900
F	-0.432313	0.423330	1.001339
S	-4.368619	1.011799	-2.762390
F	-4.807657	-0.888583	-0.937867
F	-5.185074	1.145922	-0.228039
C	1.758912	-1.690517	0.459543
F	0.562491	-1.754303	-1.563689
F	1.325445	0.191307	-0.900562
O	-3.582525	0.003763	-3.452869
O	-3.747432	2.319513	-2.649061
O	-5.789416	1.008588	-3.053481
C	3.242864	-1.656057	-0.030359
F	1.737851	-1.126360	1.685640
F	1.408994	-2.986687	0.570673
F	3.967241	-2.485338	0.734531
F	3.763945	-0.433439	0.077371
F	3.340180	-2.060451	-1.299020

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	C2	1.564820
C1	F8	1.344792
C1	F7	1.343444
C1	C3	1.574623
C2	F6	1.345546
C2	F5	1.370891
C2	C4	1.562051
C3	F10	1.351851
C3	F11	1.348830
C3	C9	1.570238
C4	F13	1.359690
C4	F14	1.362546
C4	S12	1.882063
C9	F17	1.349622
C9	C15	1.567636
C9	F16	1.346433
S12	O19	1.452182
S12	O20	1.450313
S12	O18	1.452874
C15	F22	1.349826
C15	F23	1.347163
C15	C21	1.563107
C21	F26	1.335105
C21	F24	1.340703
C21	F25	1.333389

Total SCF energy

	Value	Units
Total Energy	-2388.37045482765734	Eh
Nuclear Repulsion	3349.89803868960371	Eh
Electronic Energy	-5738.26849469522040	Eh
One Electron Energy	-10015.96167534887172	Eh
Two Electron Energy	4277.69318065365132	Eh
Potential Energy	-4769.27723252037504	Eh
Kinetic Energy	2380.90677769271770	Eh
Virial Ratio	2.00313480443874

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.829501240	16.187108942	5.357607702
y	4.826437522	-7.051849629	-2.225412107
z	-7.334823789	10.438292644	3.103468855
μ [Debye]			16.723396413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.37045483	Eh
Dispersion correction	-0.05126611	Eh
Final Single Point Energy	-2388.42172094	Eh
Nuclear Repulsion	3349.89803869	Eh
Zero point vibrational energy	0.09968595	Eh


Total enthalpy	-2388.29697975	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03776946	Eh
Rotational entropy	0.01683065	Eh
Translational entropy	0.0209986	Eh
Final entropy	0.07559871	Eh
Final Gibbs free energy	-2388.37257847	Eh

JOB |

Atomic coordinates [Å]

26
/PFSA PFHpS
C	-1.771358	-0.332521	-0.848133
C	-2.988591	0.416126	-0.210534
C	-0.625966	-0.635841	0.188936
C	-4.343907	0.388645	-0.986657
F	-3.208277	-0.167086	1.010508
F	-2.621965	1.691116	0.014145
F	-1.235465	0.423199	-1.821040
F	-2.162105	-1.517258	-1.350309
C	0.750828	-0.959874	-0.493038
F	-0.970116	-1.701706	0.945900
F	-0.432313	0.423330	1.001339
S	-4.368619	1.011799	-2.762390
F	-4.807657	-0.888583	-0.937867
F	-5.185074	1.145922	-0.228039
C	1.758912	-1.690517	0.459543
F	0.562491	-1.754303	-1.563689
F	1.325445	0.191307	-0.900562
O	-3.582525	0.003763	-3.452869
O	-3.747432	2.319513	-2.649061
O	-5.789416	1.008588	-3.053481
C	3.242864	-1.656057	-0.030359
F	1.737851	-1.126360	1.685640
F	1.408994	-2.986687	0.570673
F	3.967241	-2.485338	0.734531
F	3.763945	-0.433439	0.077371
F	3.340180	-2.060451	-1.299020

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	C2	1.564820
C1	F8	1.344792
C1	F7	1.343444
C1	C3	1.574623
C2	F6	1.345546
C2	F5	1.370891
C2	C4	1.562051
C3	F10	1.351851
C3	F11	1.348830
C3	C9	1.570238
C4	F13	1.359690
C4	F14	1.362546
C4	S12	1.882063
C9	F17	1.349622
C9	C15	1.567636
C9	F16	1.346433
S12	O19	1.452182
S12	O20	1.450313
S12	O18	1.452874
C15	F22	1.349826
C15	F23	1.347163
C15	C21	1.563107
C21	F26	1.335105
C21	F24	1.340703
C21	F25	1.333389

Total SCF energy

	Value	Units
Total Energy	-2379.66603263725210	Eh
Nuclear Repulsion	3349.89803868960371	Eh
Electronic Energy	-5729.56407132685581	Eh
One Electron Energy	-10013.43378037240291	Eh
Two Electron Energy	4283.86970904554710	Eh
Potential Energy	-4757.08039742214351	Eh
Kinetic Energy	2377.41436478489095	Eh
Virial Ratio	2.00094710786883
CCSD Energy	-2385.41298015	Eh
CCSD(T) Energy	-2385.60619008
T1 diagnostic	0.012187801

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.829501240	16.262656715	5.433155475
y	4.826437522	-7.091780318	-2.265342796
z	-7.334823789	10.517962044	3.183138255
μ [Debye]			17.009799870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2379.66603264	Eh
Final Single Point Energy	-2385.60619008	Eh
Nuclear Repulsion	3349.89803869	Eh
CCSD Energy	-2385.41298015	Eh
CCSD(T) Energy	-2385.60619008

Report data

This HTML file

Title:	/PFSA PFHpS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500773
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C7F15O3S
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