/FT 6:2 FTS

JOB |

Atomic coordinates [Å]

29
/FT 6:2 FTS
C	-3.692163	0.300001	1.740687
C	-2.354231	-0.096504	1.130881
C	-1.560720	-1.033984	2.002689
C	-0.163358	-1.393028	1.408750
C	0.595630	-2.565662	2.120790
C	2.131355	-2.605601	1.797834
C	2.801594	-3.985099	2.118642
H	-4.337989	-0.562508	1.893908
F	2.485111	-4.866983	1.151298
F	2.356069	-4.455084	3.302056
F	2.333323	-2.351883	0.489492
F	2.757491	-1.654962	2.523914
F	0.467811	-2.461406	3.457753
F	0.057178	-3.740432	1.726211
F	-1.336706	-0.498647	3.241373
F	-2.217973	-2.221716	2.202940
F	-0.309814	-1.746530	0.111121
F	0.623668	-0.289563	1.460208
H	-3.567889	0.831712	2.681759
H	-1.758385	0.799668	0.953068
H	-2.524062	-0.574866	0.167282
S	-4.571704	1.425983	0.607919
O	-5.818798	1.724319	1.307670
O	-3.661441	2.565873	0.468603
O	-4.731953	0.639140	-0.617737
C	4.361543	-3.934498	2.205250
F	4.829934	-5.187781	2.261979
F	4.881663	-3.336900	1.129907
F	4.766889	-3.289202	3.299304

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	H19	1.088015
C1	S22	1.823346
C1	H8	1.088343
C1	C2	1.522873
C2	H21	1.089126
C2	C3	1.506180
C2	H20	1.090768
C3	C4	1.560223
C3	F15	1.367884
C3	F16	1.372148
C4	C5	1.567844
C4	F18	1.356353
C4	F17	1.352869
C5	F13	1.347100
C5	C6	1.569824
C5	F14	1.351188
C6	F11	1.347933
C6	F12	1.350168
C6	C7	1.566893
C7	C26	1.563171
C7	F10	1.349017
C7	F9	1.346713
S22	O24	1.465379
S22	O25	1.465276
S22	O23	1.460787
C26	F29	1.333292
C26	F27	1.339151
C26	F28	1.335669

Total SCF energy

	Value	Units
Total Energy	-2229.17987870561819	Eh
Nuclear Repulsion	2993.14542960977269	Eh
Electronic Energy	-5222.32527510847376	Eh
One Electron Energy	-9075.44378668826903	Eh
Two Electron Energy	3853.11851157979527	Eh
Potential Energy	-4451.66127492046326	Eh
Kinetic Energy	2222.48139621484506	Eh
Virial Ratio	2.00301396560717

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.617910530	38.493119845	7.875209314
y	19.513872976	-24.919374483	-5.405501507
z	-5.146358110	7.173186192	2.026828082
μ [Debye]			24.819508932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2229.17987871	Eh
Dispersion correction	-0.0538649	Eh
Final Single Point Energy	-2229.24137486	Eh
Nuclear Repulsion	2993.14542961	Eh

JOB |

Atomic coordinates [Å]

29
/FT 6:2 FTS
C	-3.692163	0.300001	1.740687
C	-2.354231	-0.096504	1.130881
C	-1.560720	-1.033984	2.002689
C	-0.163358	-1.393028	1.408750
C	0.595630	-2.565662	2.120790
C	2.131355	-2.605601	1.797834
C	2.801594	-3.985099	2.118642
H	-4.337989	-0.562508	1.893908
F	2.485111	-4.866983	1.151298
F	2.356069	-4.455084	3.302056
F	2.333323	-2.351883	0.489492
F	2.757491	-1.654962	2.523914
F	0.467811	-2.461406	3.457753
F	0.057178	-3.740432	1.726211
F	-1.336706	-0.498647	3.241373
F	-2.217973	-2.221716	2.202940
F	-0.309814	-1.746530	0.111121
F	0.623668	-0.289563	1.460208
H	-3.567889	0.831712	2.681759
H	-1.758385	0.799668	0.953068
H	-2.524062	-0.574866	0.167282
S	-4.571704	1.425983	0.607919
O	-5.818798	1.724319	1.307670
O	-3.661441	2.565873	0.468603
O	-4.731953	0.639140	-0.617737
C	4.361543	-3.934498	2.205250
F	4.829934	-5.187781	2.261979
F	4.881663	-3.336900	1.129907
F	4.766889	-3.289202	3.299304

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	H19	1.088015
C1	S22	1.823346
C1	H8	1.088343
C1	C2	1.522873
C2	H21	1.089126
C2	C3	1.506180
C2	H20	1.090768
C3	C4	1.560223
C3	F15	1.367884
C3	F16	1.372148
C4	C5	1.567844
C4	F18	1.356353
C4	F17	1.352869
C5	F13	1.347100
C5	C6	1.569824
C5	F14	1.351188
C6	F11	1.347933
C6	F12	1.350168
C6	C7	1.566893
C7	C26	1.563171
C7	F10	1.349017
C7	F9	1.346713
S22	O24	1.465379
S22	O25	1.465276
S22	O23	1.460787
C26	F29	1.333292
C26	F27	1.339151
C26	F28	1.335669

Total SCF energy

	Value	Units
Total Energy	-2229.18750946669388	Eh
Nuclear Repulsion	2967.22564244255682	Eh
Electronic Energy	-5196.41315231954104	Eh
One Electron Energy	-9023.24487406481785	Eh
Two Electron Energy	3826.83172174527726	Eh
Potential Energy	-4451.30933109128819	Eh
Kinetic Energy	2222.12182162459476	Eh
Virial Ratio	2.00317970318879

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.617910530	38.493084134	7.875173603
y	19.513872976	-24.919440172	-5.405567196
z	-5.146358110	7.173160564	2.026802454
μ [Debye]			24.819514634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2229.18750947	Eh
Dispersion correction	-0.0538649	Eh
Final Single Point Energy	-2229.24137436	Eh
Nuclear Repulsion	2967.22564244	Eh
Zero point vibrational energy	0.14481107	Eh


Total enthalpy	-2229.07176038	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03781654	Eh
Rotational entropy	0.01692418	Eh
Translational entropy	0.02092762	Eh
Final entropy	0.07566834	Eh
Final Gibbs free energy	-2229.14742872	Eh

JOB |

Atomic coordinates [Å]

29
/FT 6:2 FTS
C	-3.692163	0.300001	1.740687
C	-2.354231	-0.096504	1.130881
C	-1.560720	-1.033984	2.002689
C	-0.163358	-1.393028	1.408750
C	0.595630	-2.565662	2.120790
C	2.131355	-2.605601	1.797834
C	2.801594	-3.985099	2.118642
H	-4.337989	-0.562508	1.893908
F	2.485111	-4.866983	1.151298
F	2.356069	-4.455084	3.302056
F	2.333323	-2.351883	0.489492
F	2.757491	-1.654962	2.523914
F	0.467811	-2.461406	3.457753
F	0.057178	-3.740432	1.726211
F	-1.336706	-0.498647	3.241373
F	-2.217973	-2.221716	2.202940
F	-0.309814	-1.746530	0.111121
F	0.623668	-0.289563	1.460208
H	-3.567889	0.831712	2.681759
H	-1.758385	0.799668	0.953068
H	-2.524062	-0.574866	0.167282
S	-4.571704	1.425983	0.607919
O	-5.818798	1.724319	1.307670
O	-3.661441	2.565873	0.468603
O	-4.731953	0.639140	-0.617737
C	4.361543	-3.934498	2.205250
F	4.829934	-5.187781	2.261979
F	4.881663	-3.336900	1.129907
F	4.766889	-3.289202	3.299304

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	H19	1.088015
C1	S22	1.823346
C1	H8	1.088343
C1	C2	1.522873
C2	H21	1.089126
C2	C3	1.506180
C2	H20	1.090768
C3	C4	1.560223
C3	F15	1.367884
C3	F16	1.372148
C4	C5	1.567844
C4	F18	1.356353
C4	F17	1.352869
C5	F13	1.347100
C5	C6	1.569824
C5	F14	1.351188
C6	F11	1.347933
C6	F12	1.350168
C6	C7	1.566893
C7	C26	1.563171
C7	F10	1.349017
C7	F9	1.346713
S22	O24	1.465379
S22	O25	1.465276
S22	O23	1.460787
C26	F29	1.333292
C26	F27	1.339151
C26	F28	1.335669

Total SCF energy

	Value	Units
Total Energy	-2220.94175640797948	Eh
Nuclear Repulsion	2967.22564244255682	Eh
Electronic Energy	-5188.16739885053630	Eh
One Electron Energy	-9020.90121579369224	Eh
Two Electron Energy	3832.73381694315594	Eh
Potential Energy	-4439.83265180557100	Eh
Kinetic Energy	2218.89089539759107	Eh
Virial Ratio	2.00092427302967
CCSD Energy	-2226.39693199	Eh
CCSD(T) Energy	-2226.58312459
T1 diagnostic	0.012130870

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.617910530	38.634402416	8.016491885
y	19.513872976	-25.037748462	-5.523875487
z	-5.146358110	7.251735178	2.105377069
μ [Debye]			25.317374176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2220.94175641	Eh
Final Single Point Energy	-2226.58312459	Eh
Nuclear Repulsion	2967.22564244	Eh
CCSD Energy	-2226.39693199	Eh
CCSD(T) Energy	-2226.58312459

Report data

This HTML file

Title:	/FT 6:2 FTS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500838
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8H4F13O3S
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