Tefluthrin_cis_CONF69_gas

Title:	Tefluthrin_cis_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415241
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_CONF69_gas
Cl	-4.704948	1.308287	1.074394
F	-5.602096	2.006476	-1.745303
F	-3.619970	1.969105	-2.589520
F	-4.098552	3.351709	-1.010297
F	4.586844	-2.267936	-0.721051
F	1.812054	1.289375	0.587426
F	3.697290	2.133571	2.282050
F	6.475648	-1.405387	0.933563
O	0.942081	-1.362646	-0.224010
O	-0.474825	-0.987096	-1.910231
C	-2.573490	-2.375222	-0.067324
C	-2.652750	-0.919746	0.298733
C	-1.301009	-1.628379	0.253687
C	-2.894319	-2.837353	-1.467549
C	-3.037144	-3.349661	0.990323
C	-3.034208	0.107392	-0.673975
C	-0.278770	-1.290041	-0.762549
C	-3.897675	1.088255	-0.435055
C	2.046322	-0.969076	-1.036946
C	-4.302859	2.110600	-1.453922
C	3.135509	-0.516960	-0.113490
C	4.343707	-1.179884	0.008419
C	2.951651	0.609330	0.676371
C	3.928134	1.046401	1.547077
C	5.327151	-0.731746	0.875015
C	5.142240	0.384995	1.672480
C	6.196732	0.880440	2.613961
H	-2.988158	-0.720416	1.309497
H	-0.879451	-1.829724	1.231170
H	-3.973118	-2.965194	-1.567683
H	-2.563723	-2.160495	-2.248654
H	-2.429302	-3.806085	-1.656877
H	-2.811712	-3.000725	1.998658
H	-4.116104	-3.497533	0.925352
H	-2.557666	-4.320915	0.859161
H	-2.589509	0.068850	-1.658918
H	1.757539	-0.163653	-1.714064
H	2.370078	-1.809420	-1.651145
H	5.762873	1.187942	3.563421
H	6.941456	0.116454	2.817917
H	6.713907	1.744811	2.195558

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	1.725845
F2	C20	1.335575
F3	C20	1.332644
F4	C20	1.333753
F5	C22	1.332329
F6	C23	1.330058
F7	C24	1.332446
F8	C25	1.332766
O9	C19	1.426573
O9	C17	1.336328
O10	C17	1.203074
C11	C12	1.502894
C11	C13	1.509977
C11	C14	1.509015
C11	C15	1.511001
C12	C16	1.465156
C12	H28	1.083455
C12	C13	1.526890
C13	H29	1.083385
C13	C17	1.480601
C14	H30	1.090953
C14	H31	1.085152
C14	H32	1.091113
C15	H33	1.090557
C15	H34	1.090982
C15	H35	1.091071
C16	C18	1.328439
C16	H36	1.081367
C18	C20	1.499151
C19	H37	1.091142
C19	H38	1.090063
C19	C21	1.497834
C21	C22	1.383500
C21	C23	1.387881
C22	C25	1.385272
C23	C24	1.379376
C24	C26	1.388250
C25	C26	1.384649
C26	C27	1.497934
C27	H41	1.090719
C27	H40	1.086226
C27	H39	1.088240

Total SCF energy

	Value	Units
Total Energy	-1965.97807448	Eh
Nuclear Repulsion	2718.61439234	Eh
Electronic Energy	-4684.59246681	Eh
One Electron Energy	-8117.17641874	Eh
Two Electron Energy	3432.58395193	Eh
Potential Energy	-3925.80378556	Eh
Kinetic Energy	1959.82571109	Eh
Virial Ratio	2.00313924
Dispersion correction	-0.018641633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89898	-0.85714	1.04184
y	-28.28456	27.16262	-1.12195
z	4.74773	-3.84496	0.90277
μ [Debye]			4.51782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97807448	Eh
Final Single Point Energy	-1965.99671611
Nuclear Repulsion	2718.61439234	Eh
Dispersion correction	-0.018641633	Eh

Report data

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