/PFASA FHxSAA

JOB |

Atomic coordinates [Å]

30
/PFASA FHxSAA
C	-1.616514	0.309894	0.760469
C	-2.145238	0.694645	-0.667778
C	-0.098920	0.643318	0.982316
C	-3.697495	0.779641	-0.769622
F	-1.607620	1.894703	-0.984690
F	-1.674667	-0.232265	-1.524609
F	-1.780020	-1.016829	0.956802
F	-2.314180	0.974772	1.705585
C	0.538307	-0.120405	2.193494
F	0.035417	1.968137	1.208978
F	0.612118	0.319892	-0.115823
S	-4.408665	0.753242	-2.528190
F	-4.222345	-0.247185	-0.051490
F	-4.081748	1.937812	-0.165481
C	1.890311	0.484274	2.693334
F	-0.305953	-0.115149	3.246179
F	0.782994	-1.396095	1.836883
O	-4.257563	-0.632160	-2.906329
O	-3.579133	1.746962	-3.190292
F	2.742652	0.659872	1.679964
F	1.703845	1.651736	3.310366
N	-5.890707	1.127605	-2.326700
H	-7.360384	0.835335	-3.328735
C	-6.295573	2.520314	-2.350925
H	-6.447863	2.930585	-1.347721
H	-5.581791	3.173423	-2.861712
C	-7.629893	2.643043	-3.085715
O	-8.058306	1.486675	-3.601613
O	-8.246487	3.676068	-3.194744
F	2.444743	-0.365075	3.569293

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	1.570819
C1	F7	1.351101
C1	C3	1.569547
C1	F8	1.349831
C2	F5	1.352629
C2	F6	1.347130
C2	C4	1.557915
C3	F11	1.347623
C3	F10	1.350766
C3	C9	1.567253
C4	F13	1.358511
C4	S12	1.897109
C4	F14	1.361616
C9	F17	1.347007
C9	F16	1.349425
C9	C15	1.563135
S12	N22	1.541815
S12	O18	1.444008
S12	O19	1.453954
C15	F20	1.335754
C15	F21	1.333591
C15	F30	1.340184
N22	C24	1.450566
H23	O28	0.992875
C24	H26	1.094047
C24	H25	1.094501
C24	C27	1.528198
C27	O28	1.336741
C27	O29	1.207980

Total SCF energy

	Value	Units
Total Energy	-2358.52719619233631	Eh
Nuclear Repulsion	3379.10917057972483	Eh
Electronic Energy	-5737.63631970727238	Eh
One Electron Energy	-10025.26849377655162	Eh
Two Electron Energy	4287.63217406927924	Eh
Potential Energy	-4709.96459996888734	Eh
Kinetic Energy	2351.43740377655058	Eh
Virial Ratio	2.00301508873015

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-31.591782118	37.032705726	5.440923609
y	8.203918032	-9.203887598	-0.999969566
z	-21.838928797	26.245871001	4.406942205
μ [Debye]			17.977669972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2358.52719619	Eh
Dispersion correction	-0.05922922	Eh
Final Single Point Energy	-2358.5931845	Eh
Nuclear Repulsion	3379.10917058	Eh

JOB |

Atomic coordinates [Å]

30
/PFASA FHxSAA
C	-1.616514	0.309894	0.760469
C	-2.145238	0.694645	-0.667778
C	-0.098920	0.643318	0.982316
C	-3.697495	0.779641	-0.769622
F	-1.607620	1.894703	-0.984690
F	-1.674667	-0.232265	-1.524609
F	-1.780020	-1.016829	0.956802
F	-2.314180	0.974772	1.705585
C	0.538307	-0.120405	2.193494
F	0.035417	1.968137	1.208978
F	0.612118	0.319892	-0.115823
S	-4.408665	0.753242	-2.528190
F	-4.222345	-0.247185	-0.051490
F	-4.081748	1.937812	-0.165481
C	1.890311	0.484274	2.693334
F	-0.305953	-0.115149	3.246179
F	0.782994	-1.396095	1.836883
O	-4.257563	-0.632160	-2.906329
O	-3.579133	1.746962	-3.190292
F	2.742652	0.659872	1.679964
F	1.703845	1.651736	3.310366
N	-5.890707	1.127605	-2.326700
H	-7.360384	0.835335	-3.328735
C	-6.295573	2.520314	-2.350925
H	-6.447863	2.930585	-1.347721
H	-5.581791	3.173423	-2.861712
C	-7.629893	2.643043	-3.085715
O	-8.058306	1.486675	-3.601613
O	-8.246487	3.676068	-3.194744
F	2.444743	-0.365075	3.569293

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	1.570819
C1	F7	1.351101
C1	C3	1.569547
C1	F8	1.349831
C2	F5	1.352629
C2	F6	1.347130
C2	C4	1.557915
C3	F11	1.347623
C3	F10	1.350766
C3	C9	1.567253
C4	F13	1.358511
C4	S12	1.897109
C4	F14	1.361616
C9	F17	1.347007
C9	F16	1.349425
C9	C15	1.563135
S12	N22	1.541815
S12	O18	1.444008
S12	O19	1.453954
C15	F20	1.335754
C15	F21	1.333591
C15	F30	1.340184
N22	C24	1.450566
H23	O28	0.992875
C24	H26	1.094047
C24	H25	1.094501
C24	C27	1.528198
C27	O28	1.336741
C27	O29	1.207980

Total SCF energy

	Value	Units
Total Energy	-2358.53395524339339	Eh
Nuclear Repulsion	3358.42123256664763	Eh
Electronic Energy	-5716.95518289678239	Eh
One Electron Energy	-9983.85305464941121	Eh
Two Electron Energy	4266.89787175262882	Eh
Potential Energy	-4709.56767738024791	Eh
Kinetic Energy	2351.03372213685452	Eh
Virial Ratio	2.00319018525167

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-31.591782118	37.032736399	5.440954281
y	8.203918032	-9.203843695	-0.999925664
z	-21.838928797	26.245851778	4.406922982
μ [Debye]			17.977683726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2358.53395524	Eh
Dispersion correction	-0.05922922	Eh
Final Single Point Energy	-2358.59318447	Eh
Nuclear Repulsion	3358.42123257	Eh
Zero point vibrational energy	0.14200129	Eh


Total enthalpy	-2358.42455642	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04122439	Eh
Rotational entropy	0.01705078	Eh
Translational entropy	0.02102065	Eh
Final entropy	0.07929582	Eh
Final Gibbs free energy	-2358.50385224	Eh

JOB |

Atomic coordinates [Å]

30
/PFASA FHxSAA
C	-1.616514	0.309894	0.760469
C	-2.145238	0.694645	-0.667778
C	-0.098920	0.643318	0.982316
C	-3.697495	0.779641	-0.769622
F	-1.607620	1.894703	-0.984690
F	-1.674667	-0.232265	-1.524609
F	-1.780020	-1.016829	0.956802
F	-2.314180	0.974772	1.705585
C	0.538307	-0.120405	2.193494
F	0.035417	1.968137	1.208978
F	0.612118	0.319892	-0.115823
S	-4.408665	0.753242	-2.528190
F	-4.222345	-0.247185	-0.051490
F	-4.081748	1.937812	-0.165481
C	1.890311	0.484274	2.693334
F	-0.305953	-0.115149	3.246179
F	0.782994	-1.396095	1.836883
O	-4.257563	-0.632160	-2.906329
O	-3.579133	1.746962	-3.190292
F	2.742652	0.659872	1.679964
F	1.703845	1.651736	3.310366
N	-5.890707	1.127605	-2.326700
H	-7.360384	0.835335	-3.328735
C	-6.295573	2.520314	-2.350925
H	-6.447863	2.930585	-1.347721
H	-5.581791	3.173423	-2.861712
C	-7.629893	2.643043	-3.085715
O	-8.058306	1.486675	-3.601613
O	-8.246487	3.676068	-3.194744
F	2.444743	-0.365075	3.569293

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	1.570819
C1	F7	1.351101
C1	C3	1.569547
C1	F8	1.349831
C2	F5	1.352629
C2	F6	1.347130
C2	C4	1.557915
C3	F11	1.347623
C3	F10	1.350766
C3	C9	1.567253
C4	F13	1.358511
C4	S12	1.897109
C4	F14	1.361616
C9	F17	1.347007
C9	F16	1.349425
C9	C15	1.563135
S12	N22	1.541815
S12	O18	1.444008
S12	O19	1.453954
C15	F20	1.335754
C15	F21	1.333591
C15	F30	1.340184
N22	C24	1.450566
H23	O28	0.992875
C24	H26	1.094047
C24	H25	1.094501
C24	C27	1.528198
C27	O28	1.336741
C27	O29	1.207980

Total SCF energy

	Value	Units
Total Energy	-2349.68887581685522	Eh
Nuclear Repulsion	3358.42123256664763	Eh
Electronic Energy	-5708.11010838350285	Eh
One Electron Energy	-9981.02131116963210	Eh
Two Electron Energy	4272.91120278612925	Eh
Potential Energy	-4697.11284738167706	Eh
Kinetic Energy	2347.42397156482230	Eh
Virial Ratio	2.00096484669130
CCSD Energy	-2355.55227079	Eh
CCSD(T) Energy	-2355.75856578
T1 diagnostic	0.012634401

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-31.591782118	37.199707248	5.607925131
y	8.203918032	-9.216090928	-1.012172897
z	-21.838928797	26.393767902	4.554839106
μ [Debye]			18.542913356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2349.68887582	Eh
Final Single Point Energy	-2355.75856578	Eh
Nuclear Repulsion	3358.42123257	Eh
CCSD Energy	-2355.55227079	Eh
CCSD(T) Energy	-2355.75856578

Report data

This HTML file

Title:	/PFASA FHxSAA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500790
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8H3F13NO4S
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