Cyfluthrin_beta_CONF136_gas

Title:	Cyfluthrin_beta_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455351
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_beta_CONF136_gas
Cl	-5.276687	2.684450	1.879569
Cl	-5.163212	5.437821	1.024277
F	4.984442	-1.825498	0.796569
O	0.059775	1.286038	-1.420392
O	-1.103361	0.066546	0.051414
O	2.809878	-3.393968	0.608048
N	1.181448	0.699614	-4.476070
C	-0.847347	2.666372	1.781619
C	-2.211268	2.631611	1.156988
C	-0.985047	2.449216	0.286358
C	-0.460362	1.528941	2.696169
C	-0.248906	3.987547	2.203878
C	-3.019310	3.846467	0.984795
C	-0.717145	1.136010	-0.330203
C	-4.312481	3.963013	1.260582
C	0.542545	0.089836	-2.017663
C	1.743020	-0.438998	-1.272579
C	0.893322	0.447110	-3.393612
C	1.707332	-1.698622	-0.697372
C	2.873413	0.358622	-1.132522
C	2.807140	-2.183276	-0.000844
C	3.964353	-0.107096	-0.423123
C	3.927556	-1.373664	0.128431
C	2.458665	-4.504778	-0.110556
C	1.822126	-5.523833	0.582796
C	2.755302	-4.645029	-1.459831
C	1.485566	-6.692780	-0.080912
C	2.404693	-5.817868	-2.111663
C	1.769249	-6.844698	-1.430356
H	-2.769513	1.721092	1.343280
H	-0.697902	3.294509	-0.328903
H	-0.719228	1.789688	3.723466
H	-0.961641	0.595375	2.455749
H	0.615963	1.351195	2.661739
H	-0.639580	4.289388	3.176746
H	0.834503	3.897602	2.293439
H	-0.448796	4.796704	1.502601
H	-2.531374	4.732434	0.597586
H	-0.242268	-0.672162	-2.055011
H	0.819484	-2.313681	-0.779239
H	2.909548	1.343254	-1.580360
H	4.854131	0.496634	-0.306813
H	1.600159	-5.397605	1.634175
H	3.263063	-3.857193	-2.001160
H	0.990922	-7.487160	0.462094
H	2.639562	-5.927646	-3.162066
H	1.500545	-7.756662	-1.945619

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	1.716846
Cl2	C15	1.718907
F3	C23	1.329500
O4	C16	1.421513
O4	C14	1.347080
O5	C14	1.199395
O6	C21	1.355187
O6	C24	1.368810
N7	C18	1.148255
C8	C10	1.517209
C8	C12	1.510608
C8	C9	1.500551
C8	C11	1.509937
C9	C10	1.514887
C9	C13	1.469169
C9	H30	1.084153
C10	H31	1.084213
C10	C14	1.475272
C11	H32	1.091027
C11	H34	1.091446
C11	H33	1.086567
C12	H36	1.090819
C12	H35	1.090966
C12	H37	1.089257
C13	C15	1.327378
C13	H38	1.083028
C16	H39	1.094517
C16	C17	1.508627
C16	C18	1.464215
C17	C19	1.385204
C17	C20	1.390540
C19	C21	1.389107
C19	H40	1.083178
C20	H41	1.082296
C20	C22	1.382133
C21	C23	1.388350
C22	H42	1.081537
C22	C23	1.381941
C24	C25	1.387225
C24	C26	1.388599
C25	H43	1.081943
C25	C27	1.385719
C26	H44	1.082379
C26	C28	1.386854
C27	C29	1.387283
C27	H45	1.081928
C28	C29	1.386488
C28	H46	1.081925
C29	H47	1.081377

Total SCF energy

	Value	Units
Total Energy	-2149.91336403	Eh
Nuclear Repulsion	2858.15182986	Eh
Electronic Energy	-5008.06519389	Eh
One Electron Energy	-8629.30000026	Eh
Two Electron Energy	3621.23480637	Eh
Potential Energy	-4293.44309601	Eh
Kinetic Energy	2143.52973198	Eh
Virial Ratio	2.00297809
Dispersion correction	-0.023475560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73531	-19.41964	0.31567
y	-14.77341	14.84179	0.06838
z	2.22636	-1.32816	0.89820
μ [Debye]			2.42617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91336403	Eh
Final Single Point Energy	-2149.93683959
Nuclear Repulsion	2858.15182986	Eh
Dispersion correction	-0.023475560	Eh

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