Cyfluthrin_CONF317_gas

Title:	Cyfluthrin_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454967
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_CONF317_gas
Cl	-2.164157	4.304723	0.684584
Cl	-4.710168	5.007282	-0.479362
F	3.401292	-3.964357	-1.711834
O	0.826801	1.491356	-0.362144
O	-0.382540	0.364312	1.147833
O	2.423883	-3.795744	0.760070
N	3.797834	2.938955	-0.187754
C	-2.487239	0.387074	-1.180481
C	-2.855044	1.390177	-0.138183
C	-1.461937	1.411100	-0.713590
C	-2.992032	0.582688	-2.590430
C	-2.365202	-1.063893	-0.785708
C	-3.793484	2.495337	-0.433650
C	-0.326097	1.019105	0.142268
C	-3.581456	3.765562	-0.116279
C	2.027181	1.077421	0.286145
C	2.469628	-0.267462	-0.233099
C	3.010687	2.126451	0.010095
C	2.249308	-1.400196	0.537750
C	3.026276	-0.387602	-1.501047
C	2.569045	-2.656699	0.043237
C	3.354544	-1.636512	-1.998443
C	3.111141	-2.758629	-1.231647
C	1.270109	-4.019755	1.459454
C	1.388787	-4.718805	2.651191
C	0.024891	-3.619821	0.994143
C	0.249767	-5.022066	3.379725
C	-1.104387	-3.922072	1.739272
C	-1.000453	-4.622016	2.931506
H	-2.912147	1.002420	0.876237
H	-1.237655	2.193144	-1.429457
H	-3.056036	1.634178	-2.870963
H	-2.330231	0.090048	-3.304000
H	-3.985901	0.146245	-2.707790
H	-2.050506	-1.197701	0.246696
H	-3.330605	-1.558293	-0.907853
H	-1.649819	-1.580776	-1.428879
H	-4.730637	2.254498	-0.922063
H	1.883207	1.032570	1.369927
H	1.810790	-1.312895	1.523778
H	3.214116	0.490881	-2.104760
H	3.789645	-1.748141	-2.982291
H	2.368025	-5.024154	2.995421
H	-0.071281	-3.079689	0.061321
H	0.344033	-5.569839	4.307896
H	-2.074682	-3.609770	1.376059
H	-1.886508	-4.855419	3.505661

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	1.714880
Cl2	C15	1.716883
F3	C23	1.329867
O4	C14	1.344108
O4	C16	1.425669
O5	C14	1.201291
O6	C21	1.353641
O6	C24	1.367667
N7	C18	1.148437
C8	C11	1.510310
C8	C10	1.522452
C8	C9	1.492609
C8	C12	1.508656
C9	H30	1.087504
C9	C13	1.479645
C9	C10	1.507408
C10	C14	1.475224
C10	H31	1.083679
C11	H32	1.090150
C11	H34	1.091802
C11	H33	1.090806
C12	H35	1.087564
C12	H37	1.092067
C12	H36	1.091492
C13	C15	1.326330
C13	H38	1.083885
C16	C18	1.464224
C16	H39	1.094223
C16	C17	1.508007
C17	C20	1.389958
C17	C19	1.387745
C19	H40	1.082668
C19	C21	1.387651
C20	H41	1.082352
C20	C22	1.383813
C21	C23	1.389096
C22	H42	1.081541
C22	C23	1.380713
C24	C26	1.388175
C24	C25	1.386720
C25	H43	1.081961
C25	C27	1.385675
C26	H44	1.082196
C26	C28	1.386305
C27	H45	1.081870
C27	C29	1.387080
C28	C29	1.386415
C28	H46	1.082095
C29	H47	1.081307

Total SCF energy

	Value	Units
Total Energy	-2149.91181635	Eh
Nuclear Repulsion	2985.75886732	Eh
Electronic Energy	-5135.67068367	Eh
One Electron Energy	-8884.51828954	Eh
Two Electron Energy	3748.84760587	Eh
Potential Energy	-4293.44805629	Eh
Kinetic Energy	2143.53623994	Eh
Virial Ratio	2.00297433
Dispersion correction	-0.026621066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.86302	5.33240	-1.53062
y	-27.69189	26.69898	-0.99290
z	-1.94257	1.59498	-0.34759
μ [Debye]			4.72081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91181635	Eh
Final Single Point Energy	-2149.93843742
Nuclear Repulsion	2985.75886732	Eh
Dispersion correction	-0.026621066	Eh

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