Cyhalothrin_CONF37_water

Title:	Cyhalothrin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456051
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_CONF37_water
Cl	2.708195	0.659518	1.488900
F	5.394485	-0.673667	1.664853
F	4.650379	-2.656340	2.043350
F	4.252649	-1.065685	3.437919
O	-1.752628	-1.358486	0.279603
O	-2.133354	-3.550791	0.186518
O	-2.214640	3.522560	-0.951592
N	-4.413868	-1.812768	-1.782787
C	0.808049	-2.251016	-1.282957
C	1.086067	-1.643403	0.068185
C	0.094101	-2.782446	-0.058630
C	0.077478	-1.398227	-2.291476
C	1.817632	-3.175290	-1.919227
C	2.337181	-1.918174	0.775673
C	-1.357237	-2.627152	0.147862
C	3.090145	-1.024986	1.406308
C	-3.145854	-1.099523	0.393643
C	4.349864	-1.362054	2.136925
C	-3.302828	0.385503	0.594589
C	-3.841279	-1.524019	-0.827433
C	-2.712482	1.250413	-0.318752
C	-3.999882	0.873774	1.687677
C	-2.787318	2.616709	-0.104021
C	-4.100805	2.247989	1.866284
C	-3.488677	3.122768	0.985024
C	-1.109023	3.149593	-1.684903
C	-1.120572	3.416614	-3.044445
C	-0.001407	2.567323	-1.079663
C	-0.005045	3.099333	-3.808849
C	1.098188	2.239510	-1.858450
C	1.102213	2.503363	-3.222733
H	0.668836	-0.653716	0.212819
H	0.440563	-3.755224	0.272393
H	-0.549123	-2.018653	-2.934751
H	-0.550623	-0.631555	-1.843041
H	0.802089	-0.890029	-2.929698
H	2.282532	-3.859079	-1.210612
H	1.334280	-3.781106	-2.686854
H	2.608614	-2.598193	-2.400757
H	2.675442	-2.947140	0.791180
H	-3.580275	-1.646427	1.235279
H	-2.192832	0.857082	-1.184074
H	-4.453685	0.192577	2.395591
H	-4.644188	2.641118	2.714734
H	-3.549166	4.192512	1.138801
H	-1.991004	3.871455	-3.499806
H	0.007105	2.364859	-0.015671
H	-0.010735	3.312217	-4.869678
H	1.958965	1.778337	-1.391959
H	1.965761	2.249509	-3.822679

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	1.729237
F2	C18	1.337147
F3	C18	1.332007
F4	C18	1.337861
O5	C17	1.421670
O5	C15	1.335366
O6	C15	1.207046
O7	C26	1.378129
O7	C23	1.366346
N8	C20	1.150624
C9	C11	1.513643
C9	C13	1.509430
C9	C12	1.509335
C9	C10	1.507339
C10	C11	1.515750
C10	C14	1.463327
C10	H32	1.083735
C11	H33	1.084393
C11	C15	1.474156
C12	H36	1.091171
C12	H35	1.087838
C12	H34	1.091494
C13	H39	1.091130
C13	H37	1.088960
C13	H38	1.090822
C14	H40	1.083251
C14	C16	1.327569
C16	C18	1.494760
C17	C19	1.506759
C17	H41	1.093699
C17	C20	1.467937
C19	C22	1.385328
C19	C21	1.389521
C21	C23	1.385090
C21	H42	1.083295
C22	C24	1.389443
C22	H43	1.082178
C23	C25	1.390690
C24	H44	1.081519
C24	C25	1.384398
C25	H45	1.082432
C26	C28	1.390024
C26	C27	1.385564
C27	H46	1.082537
C27	C29	1.389022
C28	H47	1.083117
C28	C30	1.386751
C29	H48	1.081994
C29	C31	1.387347
C30	C31	1.389569
C30	H49	1.082234
C31	H50	1.081708

Solvation input


CPCM Dielectric	-0.04240727Eh
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	-1928.17502355	Eh
Nuclear Repulsion	3274.84817218	Eh
Electronic Energy	-5203.02319573	Eh
One Electron Energy	-9155.54998593	Eh
Two Electron Energy	3952.52679020	Eh
Potential Energy	-3849.78071209	Eh
Kinetic Energy	1921.60568854	Eh
Virial Ratio	2.00341867
Dispersion correction	-0.029466066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.96264	24.80599	0.84335
y	2.80282	-2.33430	0.46852
z	-27.37271	27.67628	0.30357
μ [Debye]			2.57075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17502355	Eh
Final Single Point Energy	-1928.20448961
CPCM Dielectric	-0.04240727	Eh
Nuclear Repulsion	3274.84817218	Eh
Dispersion correction	-0.029466066	Eh

Report data

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