Cyfluthrin_beta_CONF321_gas

Title:	Cyfluthrin_beta_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455413
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_CONF321_gas
Cl	-2.249629	4.161582	-1.363754
Cl	-3.984674	6.087701	-0.093498
F	3.681151	-3.568145	1.957556
O	0.431603	1.425066	0.009228
O	-1.370064	0.132502	-0.298012
O	1.438249	-4.099385	0.573990
N	2.903555	2.123946	-2.077349
C	-2.465513	1.677810	2.204658
C	-3.007422	2.271557	0.950019
C	-1.513880	2.078166	1.087613
C	-2.744100	0.226364	2.506087
C	-2.395226	2.543546	3.440315
C	-3.567713	3.640092	0.906358
C	-0.857586	1.094625	0.207022
C	-3.302290	4.513465	-0.055876
C	1.184468	0.581189	-0.855747
C	1.869599	-0.527089	-0.096897
C	2.145712	1.457383	-1.529467
C	1.337922	-1.808000	-0.136963
C	3.002325	-0.273453	0.668922
C	1.946221	-2.842030	0.559789
C	3.609535	-1.296957	1.374551
C	3.085800	-2.573994	1.305315
C	1.322399	-4.787991	-0.601655
C	2.103737	-4.519610	-1.717330
C	0.388218	-5.814317	-0.624620
C	1.934424	-5.285021	-2.862217
C	0.237345	-6.573660	-1.772520
C	1.003769	-6.310840	-2.899296
H	-3.482405	1.565829	0.272560
H	-0.926198	2.967782	1.281311
H	-3.681019	0.143635	3.059278
H	-2.831596	-0.385304	1.612130
H	-1.955149	-0.197756	3.129008
H	-1.622958	2.179487	4.118841
H	-2.168570	3.585087	3.210720
H	-3.344530	2.520054	3.979057
H	-4.256934	3.945507	1.684898
H	0.536828	0.151355	-1.625972
H	0.440816	-2.011903	-0.708603
H	3.427565	0.721241	0.707213
H	4.497818	-1.116255	1.964468
H	2.843332	-3.729794	-1.703309
H	-0.209470	-6.011839	0.255350
H	2.544883	-5.074097	-3.730209
H	-0.491189	-7.373421	-1.786531
H	0.879199	-6.902857	-3.795456

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	1.715361
Cl2	C15	1.716182
F3	C23	1.329736
O4	C16	1.423768
O4	C14	1.345482
O5	C14	1.201405
O6	C21	1.356163
O6	C24	1.367385
N7	C18	1.148393
C8	C10	1.521079
C8	C11	1.508365
C8	C12	1.510393
C8	C9	1.490074
C9	C10	1.512283
C9	C13	1.479432
C9	H30	1.087479
C10	H31	1.083654
C10	C14	1.474285
C11	H34	1.091033
C11	H32	1.091184
C11	H33	1.086716
C12	H36	1.090364
C12	H35	1.090566
C12	H37	1.091775
C13	C15	1.326320
C13	H38	1.083710
C16	C17	1.507826
C16	H39	1.094277
C16	C18	1.464788
C17	C20	1.390639
C17	C19	1.387450
C19	H40	1.083120
C19	C21	1.387339
C20	H41	1.082456
C20	C22	1.383538
C21	C23	1.387909
C22	H42	1.081528
C22	C23	1.381997
C24	C26	1.388008
C24	C25	1.388254
C25	H43	1.082131
C25	C27	1.387547
C26	H44	1.081940
C26	C28	1.384572
C27	H45	1.081924
C27	C29	1.385568
C28	H46	1.081931
C28	C29	1.387842
C29	H47	1.081251

Total SCF energy

	Value	Units
Total Energy	-2149.91254757	Eh
Nuclear Repulsion	2903.87173428	Eh
Electronic Energy	-5053.78428185	Eh
One Electron Energy	-8721.00571873	Eh
Two Electron Energy	3667.22143687	Eh
Potential Energy	-4293.44633531	Eh
Kinetic Energy	2143.53378774	Eh
Virial Ratio	2.00297581
Dispersion correction	-0.024189587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.72727	1.81333	-0.91394
y	-24.53810	24.05760	-0.48050
z	11.39212	-10.33920	1.05292
μ [Debye]			3.74843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91254757	Eh
Final Single Point Energy	-2149.93673716
Nuclear Repulsion	2903.87173428	Eh
Dispersion correction	-0.024189587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License