Cyhalothrin_CONF32_water

Title:	Cyhalothrin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456041
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_CONF32_water
Cl	2.594223	-0.962104	-2.327780
F	4.616059	0.778683	-1.061166
F	5.320905	-1.242138	-0.934166
F	4.689678	-0.212543	0.848848
O	-1.970432	-1.415409	0.021266
O	-2.172261	-1.296589	2.241955
O	-1.924454	3.624368	0.129956
N	-3.978382	-2.002954	-2.514207
C	0.486741	-3.149587	0.719427
C	0.859361	-1.811904	0.134229
C	-0.066998	-1.878255	1.329308
C	-0.380645	-4.061284	-0.113658
C	1.488420	-3.902196	1.560879
C	2.207094	-1.268718	0.322177
C	-1.491935	-1.507044	1.269675
C	3.021816	-0.890021	-0.655222
C	-3.339650	-1.102761	-0.143825
C	4.413324	-0.389156	-0.442351
C	-3.627780	0.384858	-0.074745
C	-3.683908	-1.608108	-1.475143
C	-2.590010	1.301571	-0.000240
C	-4.948520	0.807274	-0.112753
C	-2.885722	2.658677	0.044491
C	-5.224972	2.166455	-0.083737
C	-4.202932	3.097595	-0.003154
C	-0.616441	3.230844	0.336404
C	-0.120204	3.217818	1.629286
C	0.176153	2.871538	-0.743086
C	1.199410	2.841979	1.841475
C	1.489613	2.483940	-0.517032
C	2.002908	2.467470	0.773423
H	0.396364	-1.591008	-0.819984
H	0.370285	-1.614586	2.285856
H	0.255395	-4.749715	-0.671984
H	-1.033088	-4.660435	0.523587
H	-0.999728	-3.536327	-0.837130
H	0.975987	-4.648527	2.169469
H	2.201501	-4.427020	0.923305
H	2.049408	-3.258198	2.236484
H	2.574180	-1.188267	1.338599
H	-3.960874	-1.638177	0.582448
H	-1.561944	0.968799	0.013637
H	-5.755255	0.086927	-0.169041
H	-6.250966	2.506379	-0.117730
H	-4.422747	4.156925	0.027967
H	-0.755017	3.502411	2.458595
H	-0.230236	2.885932	-1.746484
H	1.596556	2.835977	2.847721
H	2.109726	2.192514	-1.354134
H	3.026866	2.167499	0.948647

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	1.727855
F2	C18	1.337117
F3	C18	1.339091
F4	C18	1.332201
O5	C15	1.340105
O5	C17	1.414129
O6	C15	1.205182
O7	C23	1.365247
O7	C26	1.381441
N8	C20	1.149901
C9	C11	1.514882
C9	C10	1.506884
C9	C13	1.509246
C9	C12	1.509166
C10	C11	1.513525
C10	C14	1.465182
C10	H32	1.083367
C11	H33	1.084307
C11	C15	1.473703
C12	H36	1.087316
C12	H35	1.091213
C12	H34	1.090968
C13	H38	1.091066
C13	H39	1.088983
C13	H37	1.090862
C14	H40	1.083669
C14	C16	1.327589
C16	C18	1.494147
C17	C19	1.516839
C17	C20	1.465024
C17	H41	1.095473
C19	C22	1.387168
C19	C21	1.386680
C21	H42	1.080671
C21	C23	1.389670
C22	C24	1.387314
C22	H43	1.083000
C23	C25	1.389230
C24	H44	1.081373
C24	C25	1.384948
C25	H45	1.082343
C26	C27	1.384906
C26	C28	1.386580
C27	H46	1.082467
C27	C29	1.388402
C28	C30	1.387988
C28	H47	1.082667
C29	C31	1.388021
C29	H48	1.081800
C30	H49	1.081762
C30	C31	1.388891
C31	H50	1.081284

Solvation input


CPCM Dielectric	-0.03968802Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17308606	Eh
Nuclear Repulsion	3330.76562186	Eh
Electronic Energy	-5258.93870792	Eh
One Electron Energy	-9267.68306419	Eh
Two Electron Energy	4008.74435626	Eh
Potential Energy	-3849.77927229	Eh
Kinetic Energy	1921.60618623	Eh
Virial Ratio	2.00341740
Dispersion correction	-0.030266968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50850	26.76488	0.25638
y	-7.50354	6.75451	-0.74902
z	14.90253	-13.24075	1.66178
μ [Debye]			4.67876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17308606	Eh
Final Single Point Energy	-1928.20335303
CPCM Dielectric	-0.03968802	Eh
Nuclear Repulsion	3330.76562186	Eh
Dispersion correction	-0.030266968	Eh

Report data

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