Cyfluthrin_CONF354_gas

Title:	Cyfluthrin_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454985
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_CONF354_gas
Cl	-3.298947	2.811728	1.741449
Cl	-5.118282	4.720326	0.565256
F	4.476829	-2.703171	-2.146106
O	0.568807	1.413800	0.549617
O	-0.915269	-0.149579	-0.047584
O	2.536385	-3.883479	-0.815231
N	2.789512	1.718499	2.973593
C	-1.616691	2.049789	-2.215924
C	-2.661077	1.958876	-1.153780
C	-1.216152	2.119147	-0.750353
C	-1.467215	3.342606	-2.981782
C	-1.304022	0.824921	-3.039564
C	-3.625187	3.053348	-0.904199
C	-0.546186	0.992602	-0.072158
C	-3.966683	3.473595	0.306670
C	1.314347	0.423547	1.247974
C	2.171466	-0.407361	0.325349
C	2.136494	1.162862	2.209525
C	1.915715	-1.767755	0.203675
C	3.195672	0.181396	-0.399545
C	2.693012	-2.553884	-0.633271
C	3.975040	-0.597324	-1.241522
C	3.723979	-1.947256	-1.348318
C	1.500959	-4.522150	-0.178365
C	1.765168	-5.240660	0.975931
C	0.222388	-4.470456	-0.711935
C	0.731480	-5.924208	1.599743
C	-0.803876	-5.151904	-0.075936
C	-0.552941	-5.879596	1.078636
H	-3.056947	0.961036	-0.980350
H	-0.907395	3.099434	-0.405862
H	-1.665057	4.220752	-2.366349
H	-0.454453	3.437756	-3.375534
H	-2.153647	3.369415	-3.830422
H	-1.941361	0.805580	-3.924955
H	-0.267555	0.841316	-3.380100
H	-1.463226	-0.103750	-2.496890
H	-4.111678	3.521107	-1.752172
H	0.643181	-0.230061	1.814566
H	1.099318	-2.210880	0.758742
H	3.403200	1.239363	-0.305249
H	4.785569	-0.163035	-1.810999
H	2.771256	-5.269307	1.373298
H	0.034881	-3.903367	-1.614463
H	0.933428	-6.492287	2.497953
H	-1.803594	-5.114073	-0.487317
H	-1.356135	-6.412942	1.568790

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	1.715380
Cl2	C15	1.716795
F3	C23	1.332162
O4	C16	1.422720
O4	C14	1.344329
O5	C14	1.200585
O6	C24	1.373174
O6	C21	1.351097
N7	C18	1.148462
C8	C11	1.510052
C8	C10	1.520901
C8	C12	1.508790
C8	C9	1.492366
C9	H30	1.087417
C9	C13	1.479753
C9	C10	1.508724
C10	H31	1.083959
C10	C14	1.475773
C11	H32	1.090431
C11	H33	1.090771
C11	H34	1.091832
C12	H36	1.091099
C12	H35	1.091097
C12	H37	1.087323
C13	C15	1.326435
C13	H38	1.083757
C16	C17	1.508741
C16	C18	1.465296
C16	H39	1.094849
C17	C20	1.386039
C17	C19	1.389563
C19	H40	1.082111
C19	C21	1.386603
C20	H41	1.082245
C20	C22	1.386631
C21	C23	1.393622
C22	C23	1.377227
C22	H42	1.081604
C24	C25	1.385086
C24	C26	1.386403
C25	H43	1.082097
C25	C27	1.387404
C26	H44	1.082269
C26	C28	1.386392
C27	H45	1.081794
C27	C29	1.386824
C28	H46	1.081712
C28	C29	1.387638
C29	H47	1.081587

Total SCF energy

	Value	Units
Total Energy	-2149.91228888	Eh
Nuclear Repulsion	2940.94017221	Eh
Electronic Energy	-5090.85246109	Eh
One Electron Energy	-8795.27155865	Eh
Two Electron Energy	3704.41909756	Eh
Potential Energy	-4293.44068030	Eh
Kinetic Energy	2143.52839142	Eh
Virial Ratio	2.00297822
Dispersion correction	-0.024767767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.67564	-4.73446	-1.05882
y	-14.37128	14.01846	-0.35283
z	-17.60006	16.33623	-1.26382
μ [Debye]			4.28566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91228888	Eh
Final Single Point Energy	-2149.93705665
Nuclear Repulsion	2940.94017221	Eh
Dispersion correction	-0.024767767	Eh

Report data

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