/FT 4:2 FTS

JOB |

Atomic coordinates [Å]

23
/FT 4:2 FTS
C	-1.096862	1.675417	-0.331013
C	-0.207699	0.710032	0.441215
C	-0.940223	-0.515217	0.921374
C	-0.019320	-1.535214	1.657955
C	-0.749501	-2.697185	2.408749
C	0.170992	-3.900620	2.791395
H	-1.500838	1.221521	-1.233569
F	0.536371	-4.598908	1.714592
F	1.268635	-3.488280	3.432062
F	-1.272969	-2.223067	3.558373
F	-1.748931	-3.201122	1.655631
F	-1.948948	-0.195520	1.794491
F	-1.523034	-1.191028	-0.115934
F	0.827126	-2.085612	0.751711
F	0.725411	-0.880547	2.579879
H	-1.913399	2.051438	0.282471
H	0.218157	1.221959	1.303163
H	0.619484	0.392445	-0.194808
S	-0.119748	3.122065	-0.856780
O	0.362583	3.698173	0.401240
O	0.937989	2.547232	-1.692355
O	-1.081409	3.952527	-1.577546
F	-0.506484	-4.723237	3.606832

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	1.522798
C1	H16	1.088341
C1	H7	1.088037
C1	S19	1.823177
C2	H18	1.090696
C2	H17	1.089209
C2	C3	1.506114
C3	F12	1.371884
C3	F13	1.368356
C3	C4	1.559169
C4	F15	1.353941
C4	F14	1.356719
C4	C5	1.564299
C5	F10	1.349238
C5	F11	1.349074
C5	C6	1.562684
C6	F8	1.334396
C6	F9	1.336151
C6	F23	1.341868
S19	O21	1.465410
S19	O20	1.465318
S19	O22	1.460809

Total SCF energy

	Value	Units
Total Energy	-1753.57145264098176	Eh
Nuclear Repulsion	2041.42755313932776	Eh
Electronic Energy	-3794.99900717866785	Eh
One Electron Energy	-6516.26097067116552	Eh
Two Electron Energy	2721.26196349249767	Eh
Potential Energy	-3502.03847991610655	Eh
Kinetic Energy	1748.46702727512456	Eh
Virial Ratio	2.00291937181899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.520298396	-0.027799346	-0.548097742
y	22.273998435	-28.729479026	-6.455480591
z	-12.114977502	15.432885600	3.317908097
μ [Debye]			18.501453257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.57145264	Eh
Dispersion correction	-0.0414393	Eh
Final Single Point Energy	-1753.63680214	Eh
Nuclear Repulsion	2041.42755314	Eh

JOB |

Atomic coordinates [Å]

23
/FT 4:2 FTS
C	-1.096862	1.675417	-0.331013
C	-0.207699	0.710032	0.441215
C	-0.940223	-0.515217	0.921374
C	-0.019320	-1.535214	1.657955
C	-0.749501	-2.697185	2.408749
C	0.170992	-3.900620	2.791395
H	-1.500838	1.221521	-1.233569
F	0.536371	-4.598908	1.714592
F	1.268635	-3.488280	3.432062
F	-1.272969	-2.223067	3.558373
F	-1.748931	-3.201122	1.655631
F	-1.948948	-0.195520	1.794491
F	-1.523034	-1.191028	-0.115934
F	0.827126	-2.085612	0.751711
F	0.725411	-0.880547	2.579879
H	-1.913399	2.051438	0.282471
H	0.218157	1.221959	1.303163
H	0.619484	0.392445	-0.194808
S	-0.119748	3.122065	-0.856780
O	0.362583	3.698173	0.401240
O	0.937989	2.547232	-1.692355
O	-1.081409	3.952527	-1.577546
F	-0.506484	-4.723237	3.606832

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	1.522798
C1	H16	1.088341
C1	H7	1.088037
C1	S19	1.823177
C2	H18	1.090696
C2	H17	1.089209
C2	C3	1.506114
C3	F12	1.371884
C3	F13	1.368356
C3	C4	1.559169
C4	F15	1.353941
C4	F14	1.356719
C4	C5	1.564299
C5	F10	1.349238
C5	F11	1.349074
C5	C6	1.562684
C6	F8	1.334396
C6	F9	1.336151
C6	F23	1.341868
S19	O21	1.465410
S19	O20	1.465318
S19	O22	1.460809

Total SCF energy

	Value	Units
Total Energy	-1753.59536101114486	Eh
Nuclear Repulsion	1939.43517667172296	Eh
Electronic Energy	-3693.03053599099621	Eh
One Electron Energy	-6310.08337862286407	Eh
Two Electron Energy	2617.05284263186786	Eh
Potential Energy	-3501.73677765423508	Eh
Kinetic Energy	1748.14141664309000	Eh
Virial Ratio	2.00311985307146

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.520298396	-0.027770077	-0.548068473
y	22.273998435	-28.729493464	-6.455495028
z	-12.114977502	15.432924419	3.317946917
μ [Debye]			18.501525178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.59536101	Eh
Dispersion correction	-0.0414393	Eh
Final Single Point Energy	-1753.63680031	Eh
Nuclear Repulsion	1939.43517667	Eh
Zero point vibrational energy	0.12066635	Eh


Total enthalpy	-1753.49702565	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02742688	Eh
Rotational entropy	0.0161811	Eh
Translational entropy	0.02054982	Eh
Final entropy	0.0641578	Eh
Final Gibbs free energy	-1753.56118344	Eh

JOB |

Atomic coordinates [Å]

23
/FT 4:2 FTS
C	-1.096862	1.675417	-0.331013
C	-0.207699	0.710032	0.441215
C	-0.940223	-0.515217	0.921374
C	-0.019320	-1.535214	1.657955
C	-0.749501	-2.697185	2.408749
C	0.170992	-3.900620	2.791395
H	-1.500838	1.221521	-1.233569
F	0.536371	-4.598908	1.714592
F	1.268635	-3.488280	3.432062
F	-1.272969	-2.223067	3.558373
F	-1.748931	-3.201122	1.655631
F	-1.948948	-0.195520	1.794491
F	-1.523034	-1.191028	-0.115934
F	0.827126	-2.085612	0.751711
F	0.725411	-0.880547	2.579879
H	-1.913399	2.051438	0.282471
H	0.218157	1.221959	1.303163
H	0.619484	0.392445	-0.194808
S	-0.119748	3.122065	-0.856780
O	0.362583	3.698173	0.401240
O	0.937989	2.547232	-1.692355
O	-1.081409	3.952527	-1.577546
F	-0.506484	-4.723237	3.606832

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	1.522798
C1	H16	1.088341
C1	H7	1.088037
C1	S19	1.823177
C2	H18	1.090696
C2	H17	1.089209
C2	C3	1.506114
C3	F12	1.371884
C3	F13	1.368356
C3	C4	1.559169
C4	F15	1.353941
C4	F14	1.356719
C4	C5	1.564299
C5	F10	1.349238
C5	F11	1.349074
C5	C6	1.562684
C6	F8	1.334396
C6	F9	1.336151
C6	F23	1.341868
S19	O21	1.465410
S19	O20	1.465318
S19	O22	1.460809

Total SCF energy

	Value	Units
Total Energy	-1747.26107859809485	Eh
Nuclear Repulsion	1939.43517667172296	Eh
Electronic Energy	-3686.69625526981781	Eh
One Electron Energy	-6308.26294944198253	Eh
Two Electron Energy	2621.56669417216472	Eh
Potential Energy	-3492.92774389365422	Eh
Kinetic Energy	1745.66666529555937	Eh
Virial Ratio	2.00091335495730
CCSD Energy	-1751.40272926	Eh
CCSD(T) Energy	-1751.54676552
T1 diagnostic	0.012400916

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.520298396	-0.077007442	-0.597305838
y	22.273998435	-28.890706033	-6.616707598
z	-12.114977502	15.504836619	3.389859117
μ [Debye]			18.957917959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1747.2610786	Eh
Final Single Point Energy	-1751.54676552	Eh
Nuclear Repulsion	1939.43517667	Eh
CCSD Energy	-1751.40272926	Eh
CCSD(T) Energy	-1751.54676552

Report data

This HTML file

Title:	/FT 4:2 FTS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500837
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C6H4F9O3S
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