/PFASA FOSA

JOB |

Atomic coordinates [Å]

30
/PFASA FOSA
C	-1.376747	0.092571	-0.170239
C	-2.324257	0.098529	1.074880
C	-0.615567	-1.273257	-0.358063
C	-2.791267	1.487171	1.607938
F	-3.396037	-0.663274	0.786637
F	-1.640450	-0.530163	2.086062
F	-0.435684	1.045085	-0.046154
F	-2.095485	0.302719	-1.286115
C	-0.033281	-1.458469	-1.805647
F	-1.442822	-2.311764	-0.121249
F	0.418318	-1.339115	0.510861
S	-3.675671	2.684411	0.425359
F	-3.638495	1.186883	2.640296
F	-1.703757	2.090423	2.155371
C	1.085448	-2.557755	-1.886343
F	-1.029175	-1.820137	-2.641024
F	0.504014	-0.302806	-2.237715
O	-4.707135	1.809564	-0.122455
O	-2.584675	3.053216	-0.456650
C	1.354001	-3.066175	-3.344242
F	2.237877	-2.052033	-1.398659
F	0.734933	-3.626765	-1.142436
F	1.371639	-2.027548	-4.203440
F	0.373497	-3.916330	-3.704510
C	2.709454	-3.825923	-3.516731
F	3.747824	-2.994263	-3.431964
F	2.842634	-4.783058	-2.593732
F	2.730629	-4.398888	-4.726768
N	-4.134777	3.852357	1.308849
H	-5.027630	3.602451	1.724167

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	C3	1.574852
C1	F8	1.343847
C1	C2	1.564651
C1	F7	1.344723
C2	F6	1.373075
C2	F5	1.346158
C2	C4	1.559030
C3	F11	1.352141
C3	C9	1.571261
C3	F10	1.348677
C4	F13	1.368843
C4	F14	1.358777
C4	S12	1.901065
C9	C15	1.570508
C9	F17	1.345706
C9	F16	1.349245
S12	N29	1.534741
S12	O19	1.450596
S12	O18	1.459238
C15	F21	1.349697
C15	C20	1.567189
C15	F22	1.348718
C20	C25	1.563401
C20	F24	1.346828
C20	F23	1.348065
C25	F26	1.333063
C25	F28	1.339002
C25	F27	1.336328
N29	H30	1.015937

Total SCF energy

	Value	Units
Total Energy	-2606.23421595745958	Eh
Nuclear Repulsion	3966.86633701679511	Eh
Electronic Energy	-6573.10055748843206	Eh
One Electron Energy	-11550.78692690401840	Eh
Two Electron Energy	4977.68636941558634	Eh
Potential Energy	-5204.72711428946150	Eh
Kinetic Energy	2598.49289833200191	Eh
Virial Ratio	2.00297915673752

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.142891122	18.514341361	4.371450239
y	15.686235262	-21.211900738	-5.525665476
z	6.334877293	-8.517072371	-2.182195078
μ [Debye]			18.748156540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2606.23421596	Eh
Dispersion correction	-0.05954302	Eh
Final Single Point Energy	-2606.30408792	Eh
Nuclear Repulsion	3966.86633702	Eh

JOB |

Atomic coordinates [Å]

30
/PFASA FOSA
C	-1.376747	0.092571	-0.170239
C	-2.324257	0.098529	1.074880
C	-0.615567	-1.273257	-0.358063
C	-2.791267	1.487171	1.607938
F	-3.396037	-0.663274	0.786637
F	-1.640450	-0.530163	2.086062
F	-0.435684	1.045085	-0.046154
F	-2.095485	0.302719	-1.286115
C	-0.033281	-1.458469	-1.805647
F	-1.442822	-2.311764	-0.121249
F	0.418318	-1.339115	0.510861
S	-3.675671	2.684411	0.425359
F	-3.638495	1.186883	2.640296
F	-1.703757	2.090423	2.155371
C	1.085448	-2.557755	-1.886343
F	-1.029175	-1.820137	-2.641024
F	0.504014	-0.302806	-2.237715
O	-4.707135	1.809564	-0.122455
O	-2.584675	3.053216	-0.456650
C	1.354001	-3.066175	-3.344242
F	2.237877	-2.052033	-1.398659
F	0.734933	-3.626765	-1.142436
F	1.371639	-2.027548	-4.203440
F	0.373497	-3.916330	-3.704510
C	2.709454	-3.825923	-3.516731
F	3.747824	-2.994263	-3.431964
F	2.842634	-4.783058	-2.593732
F	2.730629	-4.398888	-4.726768
N	-4.134777	3.852357	1.308849
H	-5.027630	3.602451	1.724167

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	C3	1.574852
C1	F8	1.343847
C1	C2	1.564651
C1	F7	1.344723
C2	F6	1.373075
C2	F5	1.346158
C2	C4	1.559030
C3	F11	1.352141
C3	C9	1.571261
C3	F10	1.348677
C4	F13	1.368843
C4	F14	1.358777
C4	S12	1.901065
C9	C15	1.570508
C9	F17	1.345706
C9	F16	1.349245
S12	N29	1.534741
S12	O19	1.450596
S12	O18	1.459238
C15	F21	1.349697
C15	C20	1.567189
C15	F22	1.348718
C20	C25	1.563401
C20	F24	1.346828
C20	F23	1.348065
C25	F26	1.333063
C25	F28	1.339002
C25	F27	1.336328
N29	H30	1.015937

Total SCF energy

	Value	Units
Total Energy	-2606.24454682525584	Eh
Nuclear Repulsion	3918.57835778638810	Eh
Electronic Energy	-6524.82290818944057	Eh
One Electron Energy	-11453.63224328303477	Eh
Two Electron Energy	4928.80933509359420	Eh
Potential Energy	-5204.26514796708489	Eh
Kinetic Energy	2598.02060114182905	Eh
Virial Ratio	2.00316546592425

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.142891122	18.514364776	4.371473654
y	15.686235262	-21.211868838	-5.525633576
z	6.334877293	-8.517061094	-2.182183801
μ [Debye]			18.748122589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2606.24454683	Eh
Dispersion correction	-0.05954302	Eh
Final Single Point Energy	-2606.30408984	Eh
Nuclear Repulsion	3918.57835779	Eh
Zero point vibrational energy	0.12260807	Eh


Total enthalpy	-2606.15319762	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04354599	Eh
Rotational entropy	0.0171744	Eh
Translational entropy	0.02114533	Eh
Final entropy	0.08186572	Eh
Final Gibbs free energy	-2606.23506335	Eh

JOB |

Atomic coordinates [Å]

30
/PFASA FOSA
C	-1.376747	0.092571	-0.170239
C	-2.324257	0.098529	1.074880
C	-0.615567	-1.273257	-0.358063
C	-2.791267	1.487171	1.607938
F	-3.396037	-0.663274	0.786637
F	-1.640450	-0.530163	2.086062
F	-0.435684	1.045085	-0.046154
F	-2.095485	0.302719	-1.286115
C	-0.033281	-1.458469	-1.805647
F	-1.442822	-2.311764	-0.121249
F	0.418318	-1.339115	0.510861
S	-3.675671	2.684411	0.425359
F	-3.638495	1.186883	2.640296
F	-1.703757	2.090423	2.155371
C	1.085448	-2.557755	-1.886343
F	-1.029175	-1.820137	-2.641024
F	0.504014	-0.302806	-2.237715
O	-4.707135	1.809564	-0.122455
O	-2.584675	3.053216	-0.456650
C	1.354001	-3.066175	-3.344242
F	2.237877	-2.052033	-1.398659
F	0.734933	-3.626765	-1.142436
F	1.371639	-2.027548	-4.203440
F	0.373497	-3.916330	-3.704510
C	2.709454	-3.825923	-3.516731
F	3.747824	-2.994263	-3.431964
F	2.842634	-4.783058	-2.593732
F	2.730629	-4.398888	-4.726768
N	-4.134777	3.852357	1.308849
H	-5.027630	3.602451	1.724167

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	C3	1.574852
C1	F8	1.343847
C1	C2	1.564651
C1	F7	1.344723
C2	F6	1.373075
C2	F5	1.346158
C2	C4	1.559030
C3	F11	1.352141
C3	C9	1.571261
C3	F10	1.348677
C4	F13	1.368843
C4	F14	1.358777
C4	S12	1.901065
C9	C15	1.570508
C9	F17	1.345706
C9	F16	1.349245
S12	N29	1.534741
S12	O19	1.450596
S12	O18	1.459238
C15	F21	1.349697
C15	C20	1.567189
C15	F22	1.348718
C20	C25	1.563401
C20	F24	1.346828
C20	F23	1.348065
C25	F26	1.333063
C25	F28	1.339002
C25	F27	1.336328
N29	H30	1.015937

Total SCF energy

	Value	Units
Total Energy	-2596.61569281017137	Eh
Nuclear Repulsion	3918.57835778638810	Eh
Electronic Energy	-6515.19405059655946	Eh
One Electron Energy	-11450.85725554586861	Eh
Two Electron Energy	4935.66320494930915	Eh
Potential Energy	-5190.79648022580204	Eh
Kinetic Energy	2594.18078741563068	Eh
Virial Ratio	2.00093860281687
CCSD Energy	-2603.00498395	Eh
CCSD(T) Energy	-2603.22017015
T1 diagnostic	0.012034014

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.142891122	18.553958698	4.411067577
y	15.686235262	-21.319558616	-5.633323354
z	6.334877293	-8.490628953	-2.155751660
μ [Debye]			18.993731505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2596.61569281	Eh
Final Single Point Energy	-2603.22017015	Eh
Nuclear Repulsion	3918.57835779	Eh
CCSD Energy	-2603.00498395	Eh
CCSD(T) Energy	-2603.22017015

Report data

This HTML file

Title:	/PFASA FOSA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500791
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8HF17NO2S
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