/PFASA FHxSA

JOB |

Atomic coordinates [Å]

24
/PFASA FHxSA
C	-1.597066	0.112693	-1.063610
C	-2.539193	0.420058	0.156260
C	-0.420505	-0.869419	-0.723670
C	-3.427698	1.685738	-0.022532
F	-3.306467	-0.673201	0.335447
F	-1.741257	0.572894	1.240127
F	-1.038262	1.253387	-1.522223
F	-2.317153	-0.444884	-2.062901
F	-0.860815	-1.874262	0.059155
F	0.544534	-0.196332	-0.058344
S	-4.912158	1.849750	1.167025
F	-2.611425	2.768144	0.138766
F	-3.864053	1.702355	-1.313392
O	-4.255902	1.571488	2.441122
O	-5.814348	0.841473	0.648546
N	-5.436730	3.275828	0.940400
H	-4.882918	3.909939	1.509213
C	0.237292	-1.521704	-1.988113
C	1.641348	-2.156616	-1.725868
F	0.402453	-0.600924	-2.961006
F	-0.559210	-2.505337	-2.450089
F	2.002667	-2.866599	-2.804795
F	1.611030	-2.979006	-0.673648
F	2.570240	-1.221978	-1.518146

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	1.569840
C1	F7	1.350471
C1	C2	1.571674
C1	F8	1.352035
C2	C4	1.556712
C2	F5	1.347603
C2	F6	1.354558
C3	C18	1.567478
C3	F10	1.351668
C3	F9	1.347738
C4	F12	1.365255
C4	F13	1.362718
C4	S11	1.909337
S11	N16	1.536305
S11	O15	1.448927
S11	O14	1.459940
N16	H17	1.016048
C18	F20	1.349680
C18	C19	1.563093
C18	F21	1.347357
C19	F23	1.335819
C19	F22	1.341160
C19	F24	1.333993

Total SCF energy

	Value	Units
Total Energy	-2130.64783308429105	Eh
Nuclear Repulsion	2769.83468724757813	Eh
Electronic Energy	-4900.48252697379212	Eh
One Electron Energy	-8497.86413148496467	Eh
Two Electron Energy	3597.38160451117255	Eh
Potential Energy	-4255.03624621431845	Eh
Kinetic Energy	2124.38841313002786	Eh
Virial Ratio	2.00294645739714

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.168818475	19.535603052	5.366784577
y	9.811349086	-12.475218288	-2.663869202
z	7.859707530	-10.215653795	-2.355946266
μ [Debye]			16.364335298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2130.64783308	Eh
Dispersion correction	-0.0459773	Eh
Final Single Point Energy	-2130.69911711	Eh
Nuclear Repulsion	2769.83468725	Eh

JOB |

Atomic coordinates [Å]

24
/PFASA FHxSA
C	-1.597066	0.112693	-1.063610
C	-2.539193	0.420058	0.156260
C	-0.420505	-0.869419	-0.723670
C	-3.427698	1.685738	-0.022532
F	-3.306467	-0.673201	0.335447
F	-1.741257	0.572894	1.240127
F	-1.038262	1.253387	-1.522223
F	-2.317153	-0.444884	-2.062901
F	-0.860815	-1.874262	0.059155
F	0.544534	-0.196332	-0.058344
S	-4.912158	1.849750	1.167025
F	-2.611425	2.768144	0.138766
F	-3.864053	1.702355	-1.313392
O	-4.255902	1.571488	2.441122
O	-5.814348	0.841473	0.648546
N	-5.436730	3.275828	0.940400
H	-4.882918	3.909939	1.509213
C	0.237292	-1.521704	-1.988113
C	1.641348	-2.156616	-1.725868
F	0.402453	-0.600924	-2.961006
F	-0.559210	-2.505337	-2.450089
F	2.002667	-2.866599	-2.804795
F	1.611030	-2.979006	-0.673648
F	2.570240	-1.221978	-1.518146

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	1.569840
C1	F7	1.350471
C1	C2	1.571674
C1	F8	1.352035
C2	C4	1.556712
C2	F5	1.347603
C2	F6	1.354558
C3	C18	1.567478
C3	F10	1.351668
C3	F9	1.347738
C4	F12	1.365255
C4	F13	1.362718
C4	S11	1.909337
S11	N16	1.536305
S11	O15	1.448927
S11	O14	1.459940
N16	H17	1.016048
C18	F20	1.349680
C18	C19	1.563093
C18	F21	1.347357
C19	F23	1.335819
C19	F22	1.341160
C19	F24	1.333993

Total SCF energy

	Value	Units
Total Energy	-2130.65313987170430	Eh
Nuclear Repulsion	2753.94858838849268	Eh
Electronic Energy	-4884.60172369258544	Eh
One Electron Energy	-8465.88262494278024	Eh
Two Electron Energy	3581.28090125019526	Eh
Potential Energy	-4254.69023186576214	Eh
Kinetic Energy	2124.03709199405785	Eh
Virial Ratio	2.00311484573531

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.168818475	19.535569598	5.366751123
y	9.811349086	-12.475263238	-2.663914152
z	7.859707530	-10.215683850	-2.355976320
μ [Debye]			16.364339644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2130.65313987	Eh
Dispersion correction	-0.0459773	Eh
Final Single Point Energy	-2130.69911717	Eh
Nuclear Repulsion	2753.94858839	Eh
Zero point vibrational energy	0.09835181	Eh


Total enthalpy	-2130.57811231	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03331529	Eh
Rotational entropy	0.01647092	Eh
Translational entropy	0.02082791	Eh
Final entropy	0.07061412	Eh
Final Gibbs free energy	-2130.64872642	Eh

JOB |

Atomic coordinates [Å]

24
/PFASA FHxSA
C	-1.597066	0.112693	-1.063610
C	-2.539193	0.420058	0.156260
C	-0.420505	-0.869419	-0.723670
C	-3.427698	1.685738	-0.022532
F	-3.306467	-0.673201	0.335447
F	-1.741257	0.572894	1.240127
F	-1.038262	1.253387	-1.522223
F	-2.317153	-0.444884	-2.062901
F	-0.860815	-1.874262	0.059155
F	0.544534	-0.196332	-0.058344
S	-4.912158	1.849750	1.167025
F	-2.611425	2.768144	0.138766
F	-3.864053	1.702355	-1.313392
O	-4.255902	1.571488	2.441122
O	-5.814348	0.841473	0.648546
N	-5.436730	3.275828	0.940400
H	-4.882918	3.909939	1.509213
C	0.237292	-1.521704	-1.988113
C	1.641348	-2.156616	-1.725868
F	0.402453	-0.600924	-2.961006
F	-0.559210	-2.505337	-2.450089
F	2.002667	-2.866599	-2.804795
F	1.611030	-2.979006	-0.673648
F	2.570240	-1.221978	-1.518146

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	1.569840
C1	F7	1.350471
C1	C2	1.571674
C1	F8	1.352035
C2	C4	1.556712
C2	F5	1.347603
C2	F6	1.354558
C3	C18	1.567478
C3	F10	1.351668
C3	F9	1.347738
C4	F12	1.365255
C4	F13	1.362718
C4	S11	1.909337
S11	N16	1.536305
S11	O15	1.448927
S11	O14	1.459940
N16	H17	1.016048
C18	F20	1.349680
C18	C19	1.563093
C18	F21	1.347357
C19	F23	1.335819
C19	F22	1.341160
C19	F24	1.333993

Total SCF energy

	Value	Units
Total Energy	-2122.93560145115680	Eh
Nuclear Repulsion	2753.94858838849268	Eh
Electronic Energy	-4876.88418983964948	Eh
One Electron Energy	-8463.55272616725233	Eh
Two Electron Energy	3586.66853632760285	Eh
Potential Energy	-4243.88587497073422	Eh
Kinetic Energy	2120.95027351957697	Eh
Virial Ratio	2.00093605585966
CCSD Energy	-2128.0098735	Eh
CCSD(T) Energy	-2128.18288585
T1 diagnostic	0.012242288

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.168818475	19.700351103	5.531532629
y	9.811349086	-12.514455018	-2.703105932
z	7.859707530	-10.264707945	-2.405000415
μ [Debye]			16.800623726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.93560145	Eh
Final Single Point Energy	-2128.18288585	Eh
Nuclear Repulsion	2753.94858839	Eh
CCSD Energy	-2128.0098735	Eh
CCSD(T) Energy	-2128.18288585

Report data

This HTML file

Title:	/PFASA FHxSA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500789
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C6HF13NO2S
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