/PFASA FBSA

Title:	/PFASA FBSA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500786
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C4HF9NO2S
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:

JOB |

Atomic coordinates [Å]

18
/PFASA FBSA
C	-2.027237	-0.492745	-0.897183
C	-2.245661	0.806883	-0.046854
C	-0.531253	-0.863320	-1.152521
C	-3.683489	1.396697	-0.125749
F	-1.932493	0.486682	1.225320
F	-1.351864	1.723564	-0.490219
F	-2.598891	-0.368993	-2.116858
F	-2.583248	-1.549757	-0.267994
F	0.052145	-0.015485	-2.003584
F	-0.471498	-2.092056	-1.699017
S	-4.157259	2.658170	1.225508
F	-3.796673	1.995718	-1.347845
F	-4.557522	0.351427	-0.111047
O	-2.989991	3.534296	1.184467
O	-4.306368	1.801978	2.385036
N	-5.497186	3.246915	0.757811
H	-5.300158	3.994260	0.098253
F	0.171630	-0.884151	-0.016531

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	F8	1.349926
C1	C3	1.562207
C1	C2	1.568375
C1	F7	1.352668
C2	F5	1.348714
C2	F6	1.354898
C2	C4	1.556102
C3	F9	1.335472
C3	F10	1.346113
C3	F18	1.336021
C4	F12	1.365707
C4	F13	1.362622
C4	S11	1.908315
S11	O14	1.460067
S11	N16	1.536478
S11	O15	1.449070
N16	H17	1.016052

Total SCF energy

	Value	Units
Total Energy	-1655.05605119184020	Eh
Nuclear Repulsion	1757.28823377070194	Eh
Electronic Energy	-3412.34428801472177	Eh
One Electron Energy	-5814.48616740202760	Eh
Two Electron Energy	2402.14187938730583	Eh
Potential Energy	-3305.37355714627665	Eh
Kinetic Energy	1650.31750595443668	Eh
Virial Ratio	2.00287129308167

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.992516679	10.529841133	2.537324454
y	9.640143226	-12.112528302	-2.472385076
z	5.217061876	-7.581297210	-2.364235335
μ [Debye]			10.825885030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1655.05605119	Eh
Dispersion correction	-0.03354293	Eh
Final Single Point Energy	-1655.09407041	Eh
Nuclear Repulsion	1757.28823377	Eh

JOB |

Atomic coordinates [Å]

18
/PFASA FBSA
C	-2.027237	-0.492745	-0.897183
C	-2.245661	0.806883	-0.046854
C	-0.531253	-0.863320	-1.152521
C	-3.683489	1.396697	-0.125749
F	-1.932493	0.486682	1.225320
F	-1.351864	1.723564	-0.490219
F	-2.598891	-0.368993	-2.116858
F	-2.583248	-1.549757	-0.267994
F	0.052145	-0.015485	-2.003584
F	-0.471498	-2.092056	-1.699017
S	-4.157259	2.658170	1.225508
F	-3.796673	1.995718	-1.347845
F	-4.557522	0.351427	-0.111047
O	-2.989991	3.534296	1.184467
O	-4.306368	1.801978	2.385036
N	-5.497186	3.246915	0.757811
H	-5.300158	3.994260	0.098253
F	0.171630	-0.884151	-0.016531

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	F8	1.349926
C1	C3	1.562207
C1	C2	1.568375
C1	F7	1.352668
C2	F5	1.348714
C2	F6	1.354898
C2	C4	1.556102
C3	F9	1.335472
C3	F10	1.346113
C3	F18	1.336021
C4	F12	1.365707
C4	F13	1.362622
C4	S11	1.908315
S11	O14	1.460067
S11	N16	1.536478
S11	O15	1.449070
N16	H17	1.016052

Total SCF energy

	Value	Units
Total Energy	-1655.06053802788847	Eh
Nuclear Repulsion	1748.38309952399027	Eh
Electronic Energy	-3403.44363744156772	Eh
One Electron Energy	-5796.50178053426043	Eh
Two Electron Energy	2393.05814309269272	Eh
Potential Energy	-3305.11672339308643	Eh
Kinetic Energy	1650.05618536519773	Eh
Virial Ratio	2.00303283773430

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.992516679	10.529893936	2.537377256
y	9.640143226	-12.112581591	-2.472438365
z	5.217061876	-7.581238524	-2.364176648
μ [Debye]			10.825960811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1655.06053803	Eh
Dispersion correction	-0.03354293	Eh
Final Single Point Energy	-1655.09408096	Eh
Nuclear Repulsion	1748.38309952	Eh
Zero point vibrational energy	0.0742294	Eh


Total enthalpy	-1655.002897	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02298562	Eh
Rotational entropy	0.01556643	Eh
Translational entropy	0.02041817	Eh
Final entropy	0.05897022	Eh
Final Gibbs free energy	-1655.06186722	Eh

JOB |

Atomic coordinates [Å]

18
/PFASA FBSA
C	-2.027237	-0.492745	-0.897183
C	-2.245661	0.806883	-0.046854
C	-0.531253	-0.863320	-1.152521
C	-3.683489	1.396697	-0.125749
F	-1.932493	0.486682	1.225320
F	-1.351864	1.723564	-0.490219
F	-2.598891	-0.368993	-2.116858
F	-2.583248	-1.549757	-0.267994
F	0.052145	-0.015485	-2.003584
F	-0.471498	-2.092056	-1.699017
S	-4.157259	2.658170	1.225508
F	-3.796673	1.995718	-1.347845
F	-4.557522	0.351427	-0.111047
O	-2.989991	3.534296	1.184467
O	-4.306368	1.801978	2.385036
N	-5.497186	3.246915	0.757811
H	-5.300158	3.994260	0.098253
F	0.171630	-0.884151	-0.016531

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	F8	1.349926
C1	C3	1.562207
C1	C2	1.568375
C1	F7	1.352668
C2	F5	1.348714
C2	F6	1.354898
C2	C4	1.556102
C3	F9	1.335472
C3	F10	1.346113
C3	F18	1.336021
C4	F12	1.365707
C4	F13	1.362622
C4	S11	1.908315
S11	O14	1.460067
S11	N16	1.536478
S11	O15	1.449070
N16	H17	1.016052

Total SCF energy

	Value	Units
Total Energy	-1649.25454351316534	Eh
Nuclear Repulsion	1748.38309952399027	Eh
Electronic Energy	-3397.63764303715561	Eh
One Electron Energy	-5794.70909429352469	Eh
Two Electron Energy	2397.07145125636907	Eh
Potential Energy	-3296.98005111511611	Eh
Kinetic Energy	1647.72550760195099	Eh
Virial Ratio	2.00092796761606
CCSD Energy	-1653.01512597	Eh
CCSD(T) Energy	-1653.14597941
T1 diagnostic	0.012578745

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.992516679	10.613782793	2.621266113
y	9.640143226	-12.170532153	-2.530388927
z	5.217061876	-7.685512273	-2.468450398
μ [Debye]			11.185976660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.25454351	Eh
Final Single Point Energy	-1653.14597941	Eh
Nuclear Repulsion	1748.38309952	Eh
CCSD Energy	-1653.01512597	Eh
CCSD(T) Energy	-1653.14597941

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