Cyhalothrin_CONF158_gas

Title:	Cyhalothrin_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455729
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF158_gas
Cl	3.727885	-3.916694	1.499070
F	4.108348	-5.100961	-2.176732
F	3.662365	-6.262055	-0.418583
F	5.517467	-5.189777	-0.550872
O	-1.171245	-0.788452	-1.010204
O	-0.068447	-0.508393	0.917806
O	-2.193912	3.923483	1.873949
N	-4.332503	-1.521375	-1.664823
C	2.421734	-0.447616	-0.986111
C	2.303590	-1.796656	-0.334522
C	1.108394	-1.196334	-1.051150
C	2.590565	0.751956	-0.085922
C	3.170236	-0.309964	-2.291264
C	2.944935	-2.984653	-0.901738
C	-0.065224	-0.793177	-0.247878
C	3.572582	-3.932478	-0.215299
C	-2.376706	-0.355791	-0.384037
C	4.218834	-5.129218	-0.846839
C	-2.499605	1.147160	-0.426572
C	-3.463036	-1.011056	-1.114833
C	-2.332999	1.875343	0.741610
C	-2.740866	1.798999	-1.629887
C	-2.409357	3.260721	0.706591
C	-2.808005	3.181803	-1.653541
C	-2.640703	3.921120	-0.493130
C	-2.956664	5.012048	2.191448
C	-4.321158	5.061573	1.933559
C	-2.323418	6.061233	2.841167
C	-5.044532	6.178482	2.321979
C	-3.061990	7.167090	3.232580
C	-4.422194	7.234906	2.970501
H	2.236165	-1.770967	0.746821
H	0.862389	-1.611987	-2.021791
H	3.653207	0.922452	0.092855
H	2.186698	1.648495	-0.559266
H	2.105882	0.634979	0.879413
H	2.885344	0.617548	-2.789396
H	4.245967	-0.275438	-2.112713
H	2.975935	-1.122068	-2.990710
H	2.908934	-3.103605	-1.977137
H	-2.416032	-0.703857	0.652594
H	-2.131420	1.377668	1.681461
H	-2.884296	1.234503	-2.542454
H	-2.992166	3.695404	-2.587458
H	-2.692099	5.001753	-0.523386
H	-4.819332	4.237246	1.439631
H	-1.261655	6.002579	3.041057
H	-6.106869	6.215828	2.120409
H	-2.566167	7.983225	3.741124
H	-4.993794	8.101598	3.272991

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	C16	1.721461
F2	C18	1.334774
F3	C18	1.332809
F4	C18	1.333308
O5	C15	1.343297
O5	C17	1.425629
O6	C15	1.199971
O7	C26	1.366591
O7	C23	1.359557
N8	C20	1.148428
C9	C13	1.510837
C9	C12	1.509244
C9	C11	1.513166
C9	C10	1.502809
C10	H32	1.083748
C10	C14	1.464375
C10	C11	1.517378
C11	H33	1.084172
C11	C15	1.478229
C12	H35	1.091304
C12	H36	1.086496
C12	H34	1.090980
C13	H39	1.089261
C13	H37	1.090678
C13	H38	1.090995
C14	H40	1.082557
C14	C16	1.327973
C16	C18	1.499557
C17	C19	1.508567
C17	H41	1.094212
C17	C20	1.464086
C19	C21	1.386599
C19	C22	1.389629
C21	H42	1.082421
C21	C23	1.387923
C22	H43	1.082592
C22	C24	1.384635
C23	C25	1.388877
C24	C25	1.386050
C24	H44	1.081620
C25	H45	1.082278
C26	C27	1.389533
C26	C28	1.387056
C27	C29	1.386227
C27	H46	1.082431
C28	H47	1.082006
C28	C30	1.386222
C29	C31	1.387053
C29	H48	1.081936
C30	H49	1.081912
C30	C31	1.386881
C31	H50	1.081380

Total SCF energy

	Value	Units
Total Energy	-1928.16594906	Eh
Nuclear Repulsion	3012.36389443	Eh
Electronic Energy	-4940.52984349	Eh
One Electron Energy	-8631.41131277	Eh
Two Electron Energy	3690.88146928	Eh
Potential Energy	-3849.84927121	Eh
Kinetic Energy	1921.68332216	Eh
Virial Ratio	2.00337341
Dispersion correction	-0.023838613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.84064	26.19799	0.35735
y	56.57437	-54.35580	2.21857
z	-1.00181	0.69297	-0.30883
μ [Debye]			5.76553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16594906	Eh
Final Single Point Energy	-1928.18978767
Nuclear Repulsion	3012.36389443	Eh
Dispersion correction	-0.023838613	Eh

Report data

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