/PFASA FBSE

JOB |

Atomic coordinates [Å]

25
/PFASA FBSE
C	-1.849436	0.112768	-0.970820
C	-3.343005	0.517994	-1.224995
C	-1.244446	-0.853875	-2.038378
C	-3.817665	1.765654	-0.425695
F	-3.471795	0.758889	-2.550953
F	-4.090415	-0.560106	-0.912508
F	-1.745265	-0.513197	0.220917
F	-1.053684	1.205451	-0.953393
F	-2.027279	-1.918423	-2.236165
F	-0.049293	-1.292777	-1.603608
S	-5.702059	2.018366	-0.288142
F	-3.288218	1.677928	0.833220
F	-3.258069	2.854345	-1.016059
O	-6.070912	0.942701	0.620812
O	-6.090846	1.894666	-1.677791
N	-5.888026	3.446438	0.236731
H	-4.999474	5.385976	0.253679
C	-5.877283	3.704789	1.670151
H	-6.824871	4.186807	1.939164
H	-5.787136	2.796148	2.274086
C	-4.735781	4.664620	1.995033
F	-1.048954	-0.240023	-3.207578
H	-3.779395	4.132965	1.923212
H	-4.836074	5.057354	3.010794
O	-4.745926	5.776232	1.105664

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	1.568299
C1	F7	1.350156
C1	C3	1.562079
C1	F8	1.351844
C2	C4	1.555904
C2	F5	1.353803
C2	F6	1.348543
C3	F10	1.345381
C3	F22	1.334938
C3	F9	1.336117
C4	F12	1.368531
C4	F13	1.359016
C4	S11	1.906233
S11	N16	1.532796
S11	O15	1.448303
S11	O14	1.455783
N16	C18	1.456555
H17	O25	0.970806
C18	H19	1.096646
C18	C21	1.526385
C18	H20	1.094757
C21	H24	1.093649
C21	O25	1.423644
C21	H23	1.096581

Total SCF energy

	Value	Units
Total Energy	-1808.77890032569030	Eh
Nuclear Repulsion	2193.92776928612511	Eh
Electronic Energy	-4002.70666757519257	Eh
One Electron Energy	-6895.87772828708694	Eh
Two Electron Energy	2893.17106071189437	Eh
Potential Energy	-3612.23913279092631	Eh
Kinetic Energy	1803.46023246523578	Eh
Virial Ratio	2.00294914618283

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.812920916	21.795801699	2.982880783
y	23.035188847	-25.081457823	-2.046268976
z	17.034981893	-17.491253458	-0.456271565
μ [Debye]			9.267277770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1808.77890033	Eh
Dispersion correction	-0.04734266	Eh
Final Single Point Energy	-1808.92327687	Eh
Nuclear Repulsion	2193.92776929	Eh

JOB |

Atomic coordinates [Å]

25
/PFASA FBSE
C	-1.849436	0.112768	-0.970820
C	-3.343005	0.517994	-1.224995
C	-1.244446	-0.853875	-2.038378
C	-3.817665	1.765654	-0.425695
F	-3.471795	0.758889	-2.550953
F	-4.090415	-0.560106	-0.912508
F	-1.745265	-0.513197	0.220917
F	-1.053684	1.205451	-0.953393
F	-2.027279	-1.918423	-2.236165
F	-0.049293	-1.292777	-1.603608
S	-5.702059	2.018366	-0.288142
F	-3.288218	1.677928	0.833220
F	-3.258069	2.854345	-1.016059
O	-6.070912	0.942701	0.620812
O	-6.090846	1.894666	-1.677791
N	-5.888026	3.446438	0.236731
H	-4.999474	5.385976	0.253679
C	-5.877283	3.704789	1.670151
H	-6.824871	4.186807	1.939164
H	-5.787136	2.796148	2.274086
C	-4.735781	4.664620	1.995033
F	-1.048954	-0.240023	-3.207578
H	-3.779395	4.132965	1.923212
H	-4.836074	5.057354	3.010794
O	-4.745926	5.776232	1.105664

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	1.568299
C1	F7	1.350156
C1	C3	1.562079
C1	F8	1.351844
C2	C4	1.555904
C2	F5	1.353803
C2	F6	1.348543
C3	F10	1.345381
C3	F22	1.334938
C3	F9	1.336117
C4	F12	1.368531
C4	F13	1.359016
C4	S11	1.906233
S11	N16	1.532796
S11	O15	1.448303
S11	O14	1.455783
N16	C18	1.456555
H17	O25	0.970806
C18	H19	1.096646
C18	C21	1.526385
C18	H20	1.094757
C21	H24	1.093649
C21	O25	1.423644
C21	H23	1.096581

Total SCF energy

	Value	Units
Total Energy	-1808.87593484426952	Eh
Nuclear Repulsion	2198.46747770685988	Eh
Electronic Energy	-4007.34341414435039	Eh
One Electron Energy	-6905.37483448448893	Eh
Two Electron Energy	2898.03142034013854	Eh
Potential Energy	-3612.09588030089753	Eh
Kinetic Energy	1803.21994545662801	Eh
Virial Ratio	2.00313660538299

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.812920916	21.795802834	2.982881918
y	23.035188847	-25.081570512	-2.046381665
z	17.034981893	-17.491215567	-0.456233674
μ [Debye]			9.267428838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1808.87593484	Eh
Dispersion correction	-0.04734266	Eh
Final Single Point Energy	-1808.9232775	Eh
Nuclear Repulsion	2198.46747771	Eh
Zero point vibrational energy	0.13621497	Eh


Total enthalpy	-1808.76642616	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03011956	Eh
Rotational entropy	0.01613029	Eh
Translational entropy	0.02061338	Eh
Final entropy	0.06686323	Eh
Final Gibbs free energy	-1808.83328939	Eh

JOB |

Atomic coordinates [Å]

25
/PFASA FBSE
C	-1.849436	0.112768	-0.970820
C	-3.343005	0.517994	-1.224995
C	-1.244446	-0.853875	-2.038378
C	-3.817665	1.765654	-0.425695
F	-3.471795	0.758889	-2.550953
F	-4.090415	-0.560106	-0.912508
F	-1.745265	-0.513197	0.220917
F	-1.053684	1.205451	-0.953393
F	-2.027279	-1.918423	-2.236165
F	-0.049293	-1.292777	-1.603608
S	-5.702059	2.018366	-0.288142
F	-3.288218	1.677928	0.833220
F	-3.258069	2.854345	-1.016059
O	-6.070912	0.942701	0.620812
O	-6.090846	1.894666	-1.677791
N	-5.888026	3.446438	0.236731
H	-4.999474	5.385976	0.253679
C	-5.877283	3.704789	1.670151
H	-6.824871	4.186807	1.939164
H	-5.787136	2.796148	2.274086
C	-4.735781	4.664620	1.995033
F	-1.048954	-0.240023	-3.207578
H	-3.779395	4.132965	1.923212
H	-4.836074	5.057354	3.010794
O	-4.745926	5.776232	1.105664

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	1.568299
C1	F7	1.350156
C1	C3	1.562079
C1	F8	1.351844
C2	C4	1.555904
C2	F5	1.353803
C2	F6	1.348543
C3	F10	1.345381
C3	F22	1.334938
C3	F9	1.336117
C4	F12	1.368531
C4	F13	1.359016
C4	S11	1.906233
S11	N16	1.532796
S11	O15	1.448303
S11	O14	1.455783
N16	C18	1.456555
H17	O25	0.970806
C18	H19	1.096646
C18	C21	1.526385
C18	H20	1.094757
C21	H24	1.093649
C21	O25	1.423644
C21	H23	1.096581

Total SCF energy

	Value	Units
Total Energy	-1802.23505840903272	Eh
Nuclear Repulsion	2198.46747770685988	Eh
Electronic Energy	-4000.70253611589260	Eh
One Electron Energy	-6903.39168215535028	Eh
Two Electron Energy	2902.68914603945768	Eh
Potential Energy	-3602.78408003514141	Eh
Kinetic Energy	1800.54902162610892	Eh
Virial Ratio	2.00093640148792
CCSD Energy	-1806.59978633	Eh
CCSD(T) Energy	-1806.75392645
T1 diagnostic	0.012229361

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.812920916	21.920644649	3.107723733
y	23.035188847	-25.123079741	-2.087890894
z	17.034981893	-17.437883416	-0.402901523
μ [Debye]			9.571334292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1802.23505841	Eh
Final Single Point Energy	-1806.75392645	Eh
Nuclear Repulsion	2198.46747771	Eh
CCSD Energy	-1806.59978633	Eh
CCSD(T) Energy	-1806.75392645

Report data

This HTML file

Title:	/PFASA FBSE
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500785
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C6H5F9NO3S
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