Tefluthrin_cis_CONF12_gas

Title:	Tefluthrin_cis_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408441
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_CONF12_gas
Cl	-2.889514	1.644950	1.085636
F	-0.473264	1.891850	-1.938958
F	-0.493972	2.999206	-0.095004
F	-2.159267	3.138255	-1.441254
F	3.269403	-1.636444	-1.266555
F	1.177457	-0.618757	2.815754
F	1.484669	1.981128	2.332636
F	3.572424	0.966013	-1.750698
O	0.477758	-2.875583	1.088312
O	0.297577	-2.358639	-1.075560
C	-2.759627	-2.533949	-0.739226
C	-2.441080	-1.267580	0.010602
C	-1.667596	-2.563376	0.289862
C	-2.489726	-2.661357	-2.219780
C	-4.039993	-3.226256	-0.327361
C	-1.781121	-0.124676	-0.624962
C	-0.219474	-2.595101	-0.017002
C	-1.916702	1.141964	-0.246368
C	1.887007	-2.658769	1.025941
C	-1.255396	2.295722	-0.937879
C	2.189607	-1.207454	0.781201
C	2.813296	-0.763518	-0.374303
C	1.763818	-0.242433	1.680528
C	1.925971	1.107523	1.428377
C	2.977730	0.585901	-0.619862
C	2.538551	1.555794	0.268611
C	2.744263	3.008633	-0.029911
H	-3.131951	-1.004383	0.802162
H	-1.916772	-3.018979	1.241279
H	-3.336222	-2.255278	-2.775554
H	-1.589320	-2.161862	-2.559323
H	-2.392563	-3.713636	-2.489984
H	-3.993258	-4.291188	-0.560391
H	-4.237491	-3.128830	0.740972
H	-4.892656	-2.804549	-0.861464
H	-1.131769	-0.315336	-1.468482
H	2.345078	-3.286669	0.262455
H	2.259438	-2.980179	1.997126
H	2.321845	3.270891	-0.998632
H	2.280451	3.642484	0.719210
H	3.807070	3.248748	-0.059651

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	1.724411
F2	C20	1.333042
F3	C20	1.336074
F4	C20	1.334253
F5	C22	1.328965
F6	C23	1.331982
F7	C24	1.332523
F8	C25	1.333018
O9	C19	1.427193
O9	C17	1.336608
O10	C17	1.201583
C11	C14	1.510338
C11	C15	1.512699
C11	C13	1.500806
C11	C12	1.505790
C12	H28	1.083117
C12	C16	1.464827
C12	C13	1.534715
C13	H29	1.083908
C13	C17	1.480618
C14	H31	1.084212
C14	H32	1.090753
C14	H30	1.091027
C15	H33	1.091131
C15	H34	1.090795
C15	H35	1.090934
C16	C18	1.328944
C16	H36	1.081451
C18	C20	1.498890
C19	C21	1.502591
C19	H38	1.088673
C19	H37	1.089495
C21	C23	1.386128
C21	C22	1.386094
C22	C25	1.381401
C23	C24	1.382843
C24	C26	1.386095
C25	C26	1.386706
C26	C27	1.497389
C27	H40	1.085390
C27	H39	1.088869
C27	H41	1.089999

Total SCF energy

	Value	Units
Total Energy	-1965.97523272	Eh
Nuclear Repulsion	3030.51780308	Eh
Electronic Energy	-4996.49303579	Eh
One Electron Energy	-8741.44803094	Eh
Two Electron Energy	3744.95499514	Eh
Potential Energy	-3925.81212954	Eh
Kinetic Energy	1959.83689682	Eh
Virial Ratio	2.00313206
Dispersion correction	-0.023937630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04899	14.63084	-0.41815
y	-27.99490	26.98578	-1.00913
z	-5.84108	6.19609	0.35502
μ [Debye]			2.91944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97523272	Eh
Final Single Point Energy	-1965.99917035
Nuclear Repulsion	3030.51780308	Eh
Dispersion correction	-0.023937630	Eh

Report data

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