Tefluthrin_cis_CONF74_gas

Title:	Tefluthrin_cis_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408421
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF74_gas
Cl	-5.177825	0.933195	0.932266
F	-4.227199	1.832664	-2.720172
F	-4.718309	3.140654	-1.080895
F	-6.161889	1.714128	-1.783642
F	3.315090	-2.221356	-0.447283
F	3.083941	2.305544	0.783270
F	5.252866	2.017833	2.277289
F	5.497191	-2.514604	1.068631
O	0.839401	-0.442167	-0.023145
O	-0.490679	-0.140565	-1.788773
C	-2.281980	-2.272899	-0.366280
C	-2.805209	-0.941446	0.094205
C	-1.312598	-1.251523	0.178965
C	-2.290820	-2.652374	-1.826977
C	-2.554084	-3.449556	0.542587
C	-3.333361	0.059293	-0.836889
C	-0.321975	-0.555213	-0.671913
C	-4.337370	0.887967	-0.574546
C	1.906214	0.189374	-0.729732
C	-4.861471	1.899215	-1.549553
C	3.133596	0.050993	0.115110
C	3.781131	-1.171371	0.224084
C	3.661138	1.107306	0.836314
C	4.796356	0.955631	1.615322
C	4.909393	-1.320546	1.002793
C	5.449347	-0.260862	1.719030
C	6.686483	-0.450100	2.541810
H	-3.289825	-0.948374	1.063254
H	-0.954360	-1.443118	1.183428
H	-3.257337	-3.089204	-2.082256
H	-2.107036	-1.826231	-2.506348
H	-1.527115	-3.407423	-2.020291
H	-2.547796	-3.167469	1.595970
H	-3.529206	-3.886154	0.322234
H	-1.800369	-4.226099	0.402997
H	-2.875633	0.139100	-1.812466
H	1.670326	1.237927	-0.912511
H	2.051982	-0.283327	-1.702580
H	6.922421	0.437104	3.121561
H	6.573272	-1.283139	3.234384
H	7.543794	-0.670211	1.905109

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.725947
F2	C20	1.333071
F3	C20	1.334656
F4	C20	1.334220
F5	C22	1.330562
F6	C23	1.331069
F7	C24	1.332244
F8	C25	1.332522
O9	C17	1.335093
O9	C19	1.426955
O10	C17	1.203233
C11	C13	1.510034
C11	C14	1.509210
C11	C15	1.511490
C11	C12	1.502858
C12	H28	1.083493
C12	C16	1.465387
C12	C13	1.526833
C13	H29	1.083508
C13	C17	1.479924
C14	H30	1.090937
C14	H31	1.085281
C14	H32	1.091199
C15	H33	1.090517
C15	H34	1.090888
C15	H35	1.091142
C16	C18	1.327990
C16	H36	1.080571
C18	C20	1.499314
C19	C21	1.496454
C19	H37	1.090190
C19	H38	1.091388
C21	C23	1.383558
C21	C22	1.387570
C22	C25	1.378991
C23	C24	1.385128
C24	C26	1.384561
C25	C26	1.388336
C26	C27	1.497759
C27	H41	1.090330
C27	H40	1.089233
C27	H39	1.085776

Total SCF energy

	Value	Units
Total Energy	-1965.97918040	Eh
Nuclear Repulsion	2692.82514485	Eh
Electronic Energy	-4658.80432525	Eh
One Electron Energy	-8065.51977859	Eh
Two Electron Energy	3406.71545334	Eh
Potential Energy	-3925.81422854	Eh
Kinetic Energy	1959.83504814	Eh
Virial Ratio	2.00313503
Dispersion correction	-0.018461585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93065	-6.61996	1.31070
y	-28.23526	26.92837	-1.30689
z	2.19822	-1.40720	0.79102
μ [Debye]			5.11628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.9791804	Eh
Final Single Point Energy	-1965.99764199
Nuclear Repulsion	2692.82514485	Eh
Dispersion correction	-0.018461585	Eh

Report data

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