/PFASA FBSAA

JOB |

Atomic coordinates [Å]

24
/PFASA FBSAA
C	-1.436493	-0.135821	-0.550994
C	-2.794712	0.534565	-0.954152
C	-1.260500	-1.604519	-1.053432
C	-3.143937	1.814710	-0.139117
F	-2.710338	0.825471	-2.267822
F	-3.767432	-0.389417	-0.779212
F	-1.308255	-0.173494	0.794271
F	-0.410540	0.575690	-1.061957
F	-1.504936	-1.705195	-2.362919
F	-2.060561	-2.449085	-0.399172
S	-4.487000	2.926461	-0.884479
F	-3.553835	1.409270	1.094834
F	-2.001790	2.530843	0.027869
O	-5.525801	1.957458	-1.194450
O	-3.793752	3.565718	-1.978144
N	-4.802819	3.925095	0.247221
H	-5.529424	5.573162	0.235195
C	-5.825303	3.609990	1.226590
H	-6.537612	2.852685	0.885835
H	-5.405056	3.255152	2.172880
C	-6.623465	4.873988	1.543879
O	-6.266621	5.925472	0.799696
O	-7.491323	4.930482	2.382359
F	0.008395	-1.990738	-0.835340

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	1.567390
C1	F8	1.349041
C1	F7	1.351888
C1	C3	1.562207
C2	C4	1.557245
C2	F5	1.348137
C2	F6	1.352971
C3	F24	1.344181
C3	F9	1.335904
C3	F10	1.334708
C4	F12	1.361996
C4	F13	1.358393
C4	S11	1.896147
S11	O15	1.444073
S11	O14	1.454014
S11	N16	1.541998
N16	C18	1.450492
H17	O22	0.993098
C18	C21	1.528210
C18	H20	1.094524
C18	H19	1.094079
C21	O22	1.336699
C21	O23	1.208064

Total SCF energy

	Value	Units
Total Energy	-1882.93558489924089	Eh
Nuclear Repulsion	2297.77437729862913	Eh
Electronic Energy	-4180.70996162217125	Eh
One Electron Energy	-7204.67369593625335	Eh
Two Electron Energy	3023.96373431408210	Eh
Potential Energy	-3760.30420519080781	Eh
Kinetic Energy	1877.36862029156714	Eh
Virial Ratio	2.00296530183125

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.778279806	21.927447486	3.149167680
y	20.200516286	-23.735493334	-3.534977048
z	6.469746436	-6.891622188	-0.421875752
μ [Debye]			12.081243425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1882.9355849	Eh
Dispersion correction	-0.04679065	Eh
Final Single Point Energy	-1882.98834851	Eh
Nuclear Repulsion	2297.7743773	Eh

JOB |

Atomic coordinates [Å]

24
/PFASA FBSAA
C	-1.436493	-0.135821	-0.550994
C	-2.794712	0.534565	-0.954152
C	-1.260500	-1.604519	-1.053432
C	-3.143937	1.814710	-0.139117
F	-2.710338	0.825471	-2.267822
F	-3.767432	-0.389417	-0.779212
F	-1.308255	-0.173494	0.794271
F	-0.410540	0.575690	-1.061957
F	-1.504936	-1.705195	-2.362919
F	-2.060561	-2.449085	-0.399172
S	-4.487000	2.926461	-0.884479
F	-3.553835	1.409270	1.094834
F	-2.001790	2.530843	0.027869
O	-5.525801	1.957458	-1.194450
O	-3.793752	3.565718	-1.978144
N	-4.802819	3.925095	0.247221
H	-5.529424	5.573162	0.235195
C	-5.825303	3.609990	1.226590
H	-6.537612	2.852685	0.885835
H	-5.405056	3.255152	2.172880
C	-6.623465	4.873988	1.543879
O	-6.266621	5.925472	0.799696
O	-7.491323	4.930482	2.382359
F	0.008395	-1.990738	-0.835340

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	1.567390
C1	F8	1.349041
C1	F7	1.351888
C1	C3	1.562207
C2	C4	1.557245
C2	F5	1.348137
C2	F6	1.352971
C3	F24	1.344181
C3	F9	1.335904
C3	F10	1.334708
C4	F12	1.361996
C4	F13	1.358393
C4	S11	1.896147
S11	O15	1.444073
S11	O14	1.454014
S11	N16	1.541998
N16	C18	1.450492
H17	O22	0.993098
C18	C21	1.528210
C18	H20	1.094524
C18	H19	1.094079
C21	O22	1.336699
C21	O23	1.208064

Total SCF energy

	Value	Units
Total Energy	-1882.94155786273268	Eh
Nuclear Repulsion	2284.43219239761584	Eh
Electronic Energy	-4167.37374656080374	Eh
One Electron Energy	-7177.96818222302772	Eh
Two Electron Energy	3010.59443566222399	Eh
Potential Energy	-3759.99484749652174	Eh
Kinetic Energy	1877.05328963378906	Eh
Virial Ratio	2.00313697445963

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.778279806	21.927487989	3.149208183
y	20.200516286	-23.735457005	-3.534940719
z	6.469746436	-6.891628177	-0.421881740
μ [Debye]			12.081244311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1882.94155786	Eh
Dispersion correction	-0.04679065	Eh
Final Single Point Energy	-1882.98834851	Eh
Nuclear Repulsion	2284.4321924	Eh
Zero point vibrational energy	0.11786319	Eh


Total enthalpy	-1882.84955941	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03082378	Eh
Rotational entropy	0.01632468	Eh
Translational entropy	0.0206701	Eh
Final entropy	0.06781856	Eh
Final Gibbs free energy	-1882.91737797	Eh

JOB |

Atomic coordinates [Å]

24
/PFASA FBSAA
C	-1.436493	-0.135821	-0.550994
C	-2.794712	0.534565	-0.954152
C	-1.260500	-1.604519	-1.053432
C	-3.143937	1.814710	-0.139117
F	-2.710338	0.825471	-2.267822
F	-3.767432	-0.389417	-0.779212
F	-1.308255	-0.173494	0.794271
F	-0.410540	0.575690	-1.061957
F	-1.504936	-1.705195	-2.362919
F	-2.060561	-2.449085	-0.399172
S	-4.487000	2.926461	-0.884479
F	-3.553835	1.409270	1.094834
F	-2.001790	2.530843	0.027869
O	-5.525801	1.957458	-1.194450
O	-3.793752	3.565718	-1.978144
N	-4.802819	3.925095	0.247221
H	-5.529424	5.573162	0.235195
C	-5.825303	3.609990	1.226590
H	-6.537612	2.852685	0.885835
H	-5.405056	3.255152	2.172880
C	-6.623465	4.873988	1.543879
O	-6.266621	5.925472	0.799696
O	-7.491323	4.930482	2.382359
F	0.008395	-1.990738	-0.835340

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	1.567390
C1	F8	1.349041
C1	F7	1.351888
C1	C3	1.562207
C2	C4	1.557245
C2	F5	1.348137
C2	F6	1.352971
C3	F24	1.344181
C3	F9	1.335904
C3	F10	1.334708
C4	F12	1.361996
C4	F13	1.358393
C4	S11	1.896147
S11	O15	1.444073
S11	O14	1.454014
S11	N16	1.541998
N16	C18	1.450492
H17	O22	0.993098
C18	C21	1.528210
C18	H20	1.094524
C18	H19	1.094079
C21	O22	1.336699
C21	O23	1.208064

Total SCF energy

	Value	Units
Total Energy	-1876.00798949786349	Eh
Nuclear Repulsion	2284.43219239761584	Eh
Electronic Energy	-4160.44018189547933	Eh
One Electron Energy	-7175.67334333713370	Eh
Two Electron Energy	3015.23316144165437	Eh
Potential Energy	-3750.20774325919592	Eh
Kinetic Energy	1874.19975376133220	Eh
Virial Ratio	2.00096480416930
CCSD Energy	-1880.5576816	Eh
CCSD(T) Energy	-1880.72185693
T1 diagnostic	0.013014249

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.778279806	22.047309299	3.269029492
y	20.200516286	-23.889783486	-3.689267200
z	6.469746436	-6.892318640	-0.422572203
μ [Debye]			12.575046563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1876.0079895	Eh
Final Single Point Energy	-1880.72185693	Eh
Nuclear Repulsion	2284.4321924	Eh
CCSD Energy	-1880.5576816	Eh
CCSD(T) Energy	-1880.72185693

Report data

This HTML file

Title:	/PFASA FBSAA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500788
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C6H3F9NO4S
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