Cyfluthrin_beta_CONF46_gas

Title:	Cyfluthrin_beta_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455433
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_CONF46_gas
Cl	-3.939591	3.798453	-1.970987
Cl	-5.275331	4.671520	0.431344
F	4.167639	-3.371953	-1.167088
O	1.160642	1.603869	1.260541
O	0.542985	1.660371	-0.888682
O	2.437228	-3.305414	0.932080
N	3.921662	2.136453	2.992456
C	-2.124993	0.529046	0.437106
C	-2.291676	1.940083	-0.046591
C	-1.118152	1.590045	0.841090
C	-1.763370	-0.524603	-0.581273
C	-3.009600	0.004231	1.542800
C	-3.337781	2.832570	0.469125
C	0.244061	1.624974	0.271402
C	-4.080340	3.651783	-0.265732
C	2.519001	1.581270	0.858251
C	2.942861	0.244670	0.296623
C	3.289061	1.893804	2.065348
C	2.471536	-0.932728	0.864021
C	3.818846	0.192737	-0.774346
C	2.876888	-2.155194	0.361695
C	4.247057	-1.028729	-1.272470
C	3.775348	-2.189940	-0.700343
C	1.574898	-4.101184	0.228132
C	1.447323	-5.409706	0.674116
C	0.828445	-3.646694	-0.850269
C	0.567869	-6.265328	0.034321
C	-0.047264	-4.519596	-1.482442
C	-0.183251	-5.827770	-1.048464
H	-2.029363	2.089387	-1.087741
H	-1.173651	1.898697	1.879202
H	-1.162712	-0.136150	-1.400637
H	-1.213250	-1.344839	-0.115242
H	-2.674655	-0.944436	-1.009902
H	-3.202699	0.738122	2.324177
H	-3.973228	-0.313982	1.142472
H	-2.545159	-0.860194	2.019074
H	-3.526789	2.839119	1.535374
H	2.716396	2.364705	0.117991
H	1.787044	-0.919212	1.703064
H	4.174409	1.106604	-1.232207
H	4.936371	-1.081992	-2.104026
H	2.039988	-5.746647	1.514175
H	0.916437	-2.626975	-1.203133
H	0.475517	-7.285807	0.381683
H	-0.625836	-4.164419	-2.325061
H	-0.865431	-6.501391	-1.548547

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	1.717328
Cl2	C15	1.718657
F3	C23	1.329999
O4	C16	1.416858
O4	C14	1.348689
O5	C14	1.198500
O6	C21	1.357073
O6	C24	1.368359
N7	C18	1.148300
C8	C10	1.517449
C8	C9	1.500924
C8	C11	1.509319
C8	C12	1.510139
C9	H30	1.084017
C9	C10	1.512502
C9	C13	1.468616
C10	H31	1.084446
C10	C14	1.476953
C11	H34	1.091065
C11	H33	1.092064
C11	H32	1.087678
C12	H37	1.090767
C12	H36	1.090917
C12	H35	1.089235
C13	H38	1.082891
C13	C15	1.327599
C16	C18	1.465521
C16	C17	1.510491
C16	H39	1.095774
C17	C20	1.384565
C17	C19	1.389372
C19	H40	1.082915
C19	C21	1.382413
C20	C22	1.386893
C20	H41	1.082227
C21	C23	1.391532
C22	C23	1.377770
C22	H42	1.081423
C24	C25	1.388311
C24	C26	1.388057
C25	C27	1.383787
C25	H43	1.081887
C26	H44	1.082628
C26	C28	1.388692
C27	H45	1.081927
C27	C29	1.388547
C28	H46	1.082083
C28	C29	1.384972
C29	H47	1.081304

Total SCF energy

	Value	Units
Total Energy	-2149.91292492	Eh
Nuclear Repulsion	2932.31413868	Eh
Electronic Energy	-5082.22706360	Eh
One Electron Energy	-8777.44726089	Eh
Two Electron Energy	3695.22019729	Eh
Potential Energy	-4293.44139453	Eh
Kinetic Energy	2143.52846961	Eh
Virial Ratio	2.00297848
Dispersion correction	-0.025295037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.41035	-3.24541	-0.83506
y	-27.77012	27.01654	-0.75358
z	3.44013	-4.06732	-0.62719
μ [Debye]			3.27347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91292492	Eh
Final Single Point Energy	-2149.93821996
Nuclear Repulsion	2932.31413868	Eh
Dispersion correction	-0.025295037	Eh

Report data

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