Cyfluthrin_CONF41_gas

Title:	Cyfluthrin_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454990
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_CONF41_gas
Cl	-4.376581	4.170212	0.092710
Cl	-5.641350	2.984129	-2.212193
F	5.023962	-3.457933	0.849760
O	1.138948	1.107585	-0.966431
O	0.412312	2.299649	0.793906
O	2.417917	-3.524734	0.239772
N	3.677495	2.441603	-2.673198
C	-2.041059	0.367591	0.460206
C	-2.406944	1.716663	-0.084601
C	-1.130075	1.047752	-0.547315
C	-2.747019	-0.874916	-0.027828
C	-1.651914	0.284863	1.915982
C	-3.501080	1.893262	-1.047936
C	0.180604	1.583392	-0.137174
C	-4.381229	2.886862	-1.047715
C	2.489889	1.328397	-0.628077
C	3.168012	0.023922	-0.250453
C	3.142297	1.945135	-1.786707
C	2.447242	-1.156619	-0.176756
C	4.526756	0.021385	0.041652
C	3.073511	-2.337276	0.199312
C	5.159653	-1.154320	0.405618
C	4.428970	-2.323652	0.490046
C	1.222325	-3.598551	0.897871
C	1.002253	-2.951839	2.107458
C	0.235720	-4.392326	0.331906
C	-0.215721	-3.113073	2.750014
C	-0.975603	-4.547347	0.988314
C	-1.210140	-3.905608	2.195534
H	-2.258405	2.537936	0.607203
H	-1.141482	0.613881	-1.540910
H	-2.951446	-0.862450	-1.097699
H	-2.136349	-1.755944	0.177242
H	-3.698893	-1.001803	0.490269
H	-0.946768	-0.531097	2.080407
H	-1.208594	1.202027	2.294443
H	-2.540901	0.075640	2.513146
H	-3.617040	1.152580	-1.829492
H	2.561447	2.033794	0.207662
H	1.394009	-1.184684	-0.420422
H	5.104786	0.934726	-0.023568
H	6.216858	-1.167820	0.633169
H	1.775019	-2.339523	2.554525
H	0.426903	-4.891138	-0.608965
H	-0.383152	-2.617240	3.697241
H	-1.741393	-5.172172	0.548195
H	-2.156450	-4.027261	2.704516

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	1.716851
Cl2	C15	1.718539
F3	C23	1.330415
O4	C14	1.353692
O4	C16	1.410065
O5	C14	1.197340
O6	C21	1.357018
O6	C24	1.366742
N7	C18	1.148383
C8	C12	1.509159
C8	C10	1.519082
C8	C9	1.500227
C8	C11	1.510093
C9	C10	1.513916
C9	H30	1.084041
C9	C13	1.468446
C10	H31	1.084253
C10	C14	1.474112
C11	H33	1.091413
C11	H32	1.089298
C11	H34	1.091141
C12	H36	1.086718
C12	H37	1.091181
C12	H35	1.090897
C13	H38	1.082999
C13	C15	1.327367
C16	C18	1.465751
C16	C17	1.517928
C16	H39	1.095977
C17	C19	1.385142
C17	C20	1.389790
C19	H40	1.081416
C19	C21	1.388377
C20	H41	1.082850
C20	C22	1.383948
C21	C23	1.386355
C22	C23	1.381435
C22	H42	1.081501
C24	C25	1.389161
C24	C26	1.387006
C25	C27	1.386483
C25	H43	1.082574
C26	H44	1.081944
C26	C28	1.386437
C27	C29	1.387238
C27	H45	1.082184
C28	C29	1.387161
C28	H46	1.081917
C29	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-2149.91165794	Eh
Nuclear Repulsion	2961.66209571	Eh
Electronic Energy	-5111.57375366	Eh
One Electron Energy	-8835.82709331	Eh
Two Electron Energy	3724.25333965	Eh
Potential Energy	-4293.43909720	Eh
Kinetic Energy	2143.52743925	Eh
Virial Ratio	2.00297837
Dispersion correction	-0.026726991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69949	-3.48449	-0.78500
y	-22.20969	20.96698	-1.24272
z	14.15431	-13.08347	1.07083
μ [Debye]			4.62248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91165794	Eh
Final Single Point Energy	-2149.93838493
Nuclear Repulsion	2961.66209571	Eh
Dispersion correction	-0.026726991	Eh

Report data

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