Cyfluthrin_CONF36_gas

Title:	Cyfluthrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454987
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF36_gas
Cl	-4.486236	3.690779	0.811067
Cl	-5.405550	3.843459	-1.917413
F	4.982078	-3.663470	-0.183221
O	1.176537	1.237714	-0.774557
O	0.109350	1.644161	1.159947
O	2.393286	-3.556059	0.314902
N	3.755520	3.253396	-1.346511
C	-2.138484	0.069886	-0.409538
C	-2.486681	1.523670	-0.276903
C	-1.131790	1.129253	-0.821406
C	-2.724386	-0.752952	-1.532043
C	-1.939770	-0.725770	0.857272
C	-3.446244	2.189248	-1.167050
C	0.073648	1.383945	-0.009906
C	-4.324097	3.114271	-0.798156
C	2.444526	1.337847	-0.147331
C	3.156519	0.001904	-0.201598
C	3.179678	2.404363	-0.830550
C	2.424473	-1.145539	0.091078
C	4.508667	-0.097483	-0.483887
C	3.037638	-2.386691	0.100995
C	5.130352	-1.339531	-0.475122
C	4.398819	-2.467098	-0.184950
C	1.249683	-3.599447	1.063497
C	1.177042	-3.029576	2.327952
C	0.175344	-4.302981	0.540892
C	0.014595	-3.173524	3.069086
C	-0.976532	-4.450808	1.299228
C	-1.063766	-3.884503	2.561945
H	-2.463420	1.898068	0.739982
H	-0.979916	1.225437	-1.890586
H	-2.784082	-0.214832	-2.477227
H	-2.112403	-1.639542	-1.703561
H	-3.730885	-1.087407	-1.276079
H	-2.888712	-1.170482	1.160659
H	-1.237067	-1.546634	0.699353
H	-1.578451	-0.126111	1.688959
H	-3.445386	1.919445	-2.215785
H	2.318883	1.643226	0.897361
H	1.365924	-1.088204	0.308530
H	5.093202	0.781137	-0.721386
H	6.184678	-1.431686	-0.697642
H	2.021448	-2.489383	2.736715
H	0.255416	-4.745494	-0.443275
H	-0.042359	-2.731953	4.055001
H	-1.810522	-5.009511	0.895693
H	-1.964461	-3.997946	3.149599

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	C15	1.717047
Cl2	C15	1.718718
F3	C23	1.330977
O4	C14	1.349977
O4	C16	1.418180
O5	C14	1.198976
O6	C21	1.352171
O6	C24	1.367518
N7	C18	1.148332
C8	C9	1.500774
C8	C10	1.518330
C8	C11	1.510086
C8	C12	1.509094
C9	H30	1.083868
C9	C10	1.512540
C9	C13	1.468372
C10	H31	1.084188
C10	C14	1.475290
C11	H32	1.089270
C11	H33	1.090864
C11	H34	1.091063
C12	H36	1.092038
C12	H35	1.091010
C12	H37	1.087127
C13	C15	1.327545
C13	H38	1.082885
C16	C17	1.514801
C16	H39	1.095639
C16	C18	1.464477
C17	C19	1.392184
C17	C20	1.384871
C19	H40	1.082173
C19	C21	1.384387
C20	H41	1.081693
C20	C22	1.388975
C21	C23	1.393213
C22	H42	1.081486
C22	C23	1.375045
C24	C25	1.388840
C24	C26	1.386463
C25	C27	1.386104
C25	H43	1.082551
C26	H44	1.082042
C26	C28	1.386991
C27	C29	1.387640
C27	H45	1.081784
C28	H46	1.081910
C28	C29	1.386638
C29	H47	1.081415

Total SCF energy

	Value	Units
Total Energy	-2149.91287240	Eh
Nuclear Repulsion	2958.18669624	Eh
Electronic Energy	-5108.09956864	Eh
One Electron Energy	-8829.02055435	Eh
Two Electron Energy	3720.92098571	Eh
Potential Energy	-4293.42951248	Eh
Kinetic Energy	2143.51664008	Eh
Virial Ratio	2.00298399
Dispersion correction	-0.026542454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.13937	-2.97492	-0.83555
y	-25.10420	23.56394	-1.54026
z	5.96861	-5.65836	0.31025
μ [Debye]			4.52325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9128724	Eh
Final Single Point Energy	-2149.93941485
Nuclear Repulsion	2958.18669624	Eh
Dispersion correction	-0.026542454	Eh

Report data

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