Cyhalothrin_CONF106_gas

Title:	Cyhalothrin_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455692
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_CONF106_gas
Cl	4.718076	-1.678821	0.493971
F	4.806145	-4.675853	0.847579
F	5.846343	-4.085747	-0.937607
F	3.977567	-5.145056	-1.085021
O	-1.490626	-1.248094	0.291386
O	0.089560	0.331488	0.434664
O	-3.017295	4.153229	-0.444016
N	-4.000130	-2.131141	2.248122
C	1.124027	-1.063737	-2.176787
C	1.951445	-1.488286	-0.997396
C	0.438967	-1.597456	-0.938225
C	1.082126	0.408608	-2.507732
C	1.050259	-1.942038	-3.403565
C	2.731590	-2.726615	-0.991854
C	-0.295210	-0.714862	-0.009377
C	3.899030	-2.909761	-0.387223
C	-2.353071	-0.456372	1.104578
C	4.637022	-4.214252	-0.391841
C	-3.087907	0.565326	0.271698
C	-3.271670	-1.403531	1.739639
C	-2.719691	1.899655	0.356399
C	-4.076123	0.159823	-0.617375
C	-3.358988	2.838280	-0.445455
C	-4.696392	1.102923	-1.418713
C	-4.347096	2.441373	-1.334938
C	-2.632102	4.759891	0.719529
C	-3.336203	4.586966	1.904569
C	-1.538107	5.609635	0.664874
C	-2.929569	5.270512	3.039738
C	-1.149562	6.295717	1.805569
C	-1.838201	6.126180	2.996958
H	2.363801	-0.671725	-0.416273
H	0.018245	-2.591754	-1.036184
H	1.876135	0.642205	-3.218421
H	0.131335	0.671309	-2.974415
H	1.215846	1.046828	-1.638629
H	0.165429	-1.691424	-3.989837
H	1.924510	-1.787687	-4.037522
H	0.990587	-3.004966	-3.172718
H	2.314677	-3.578881	-1.512999
H	-1.784294	0.041944	1.895680
H	-1.927644	2.202011	1.029390
H	-4.367784	-0.880929	-0.678499
H	-5.470669	0.797043	-2.109091
H	-4.834750	3.182562	-1.954178
H	-4.197400	3.931884	1.942560
H	-1.003494	5.732845	-0.267732
H	-3.478154	5.137443	3.962743
H	-0.297539	6.961028	1.760901
H	-1.529199	6.659141	3.885710

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	1.721207
F2	C18	1.333357
F3	C18	1.332978
F4	C18	1.334832
O5	C17	1.425453
O5	C15	1.343061
O6	C15	1.200029
O7	C26	1.367571
O7	C23	1.358620
N8	C20	1.148314
C9	C10	1.501941
C9	C12	1.509662
C9	C11	1.512679
C9	C13	1.510576
C10	H32	1.083750
C10	C11	1.517567
C10	C14	1.463597
C11	C15	1.476735
C11	H33	1.084081
C12	H35	1.091242
C12	H36	1.086529
C12	H34	1.090916
C13	H38	1.090890
C13	H37	1.090617
C13	H39	1.089342
C14	C16	1.327418
C14	H40	1.082481
C16	C18	1.498783
C17	H41	1.094380
C17	C20	1.464321
C17	C19	1.509152
C19	C21	1.386792
C19	C22	1.389768
C21	H42	1.082439
C21	C23	1.390211
C22	H43	1.082574
C22	C24	1.384310
C23	C25	1.387470
C24	C25	1.385812
C24	H44	1.081522
C25	H45	1.081955
C26	C27	1.389238
C26	C28	1.386318
C27	C29	1.386072
C27	H46	1.082698
C28	H47	1.082010
C28	C30	1.386673
C29	C31	1.387473
C29	H48	1.081939
C30	C31	1.386497
C30	H49	1.081932
C31	H50	1.081393

Total SCF energy

	Value	Units
Total Energy	-1928.16590007	Eh
Nuclear Repulsion	3072.74582219	Eh
Electronic Energy	-5000.91172226	Eh
One Electron Energy	-8752.21572281	Eh
Two Electron Energy	3751.30400056	Eh
Potential Energy	-3849.86135728	Eh
Kinetic Energy	1921.69545721	Eh
Virial Ratio	2.00336705
Dispersion correction	-0.024308191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.86969	36.56573	-0.30396
y	36.44061	-35.22609	1.21451
z	-11.50667	10.23984	-1.26683
μ [Debye]			4.52718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16590007	Eh
Final Single Point Energy	-1928.19020826
Nuclear Repulsion	3072.74582219	Eh
Dispersion correction	-0.024308191	Eh

Report data

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