Cyhalothrin_CONF131_gas

Title:	Cyhalothrin_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455709
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_CONF131_gas
Cl	4.618356	-2.051187	-2.267019
F	4.378439	-5.193617	-0.000325
F	6.027530	-3.843430	-0.305118
F	5.256662	-4.983875	-1.955623
O	-0.476206	-0.489142	1.480922
O	0.408971	0.524930	-0.307394
O	-4.032315	3.494318	-0.858661
N	-1.326480	0.611299	4.489718
C	0.376096	-2.373763	-1.475311
C	1.762237	-2.054200	-0.989106
C	0.578065	-1.852227	-0.068032
C	-0.207730	-1.497251	-2.556293
C	-0.053390	-3.817219	-1.593354
C	2.724826	-3.118463	-0.685712
C	0.187937	-0.478466	0.310474
C	3.954901	-3.205982	-1.176466
C	-1.037439	0.749709	1.897296
C	4.909821	-4.315937	-0.854256
C	-2.366432	0.996204	1.225079
C	-1.190824	0.652919	3.350255
C	-2.565399	2.159539	0.501540
C	-3.374068	0.042081	1.320391
C	-3.792755	2.381701	-0.114669
C	-4.580829	0.263379	0.681711
C	-4.799468	1.433048	-0.031222
C	-3.644055	4.717497	-0.386644
C	-3.772396	5.067177	0.951949
C	-3.158835	5.630058	-1.311336
C	-3.400668	6.339088	1.358586
C	-2.800595	6.901568	-0.891303
C	-2.913701	7.260804	0.443443
H	2.184269	-1.142127	-1.395763
H	0.443456	-2.585244	0.719698
H	0.041038	-1.917320	-3.531917
H	-1.295608	-1.461460	-2.478942
H	0.164388	-0.477032	-2.529269
H	0.284813	-4.437968	-0.764670
H	-1.141409	-3.883468	-1.624514
H	0.333730	-4.255476	-2.514190
H	2.407569	-3.903817	-0.011079
H	-0.352071	1.576752	1.686464
H	-1.768918	2.887846	0.409014
H	-3.219516	-0.863995	1.891951
H	-5.369726	-0.473407	0.750759
H	-5.746073	1.616431	-0.521993
H	-4.162333	4.359403	1.672187
H	-3.069173	5.341513	-2.350293
H	-3.500916	6.610555	2.401108
H	-2.424192	7.612811	-1.614411
H	-2.627655	8.251917	0.767884

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	1.721345
F2	C18	1.334873
F3	C18	1.331949
F4	C18	1.333960
O5	C17	1.422358
O5	C15	1.345789
O6	C15	1.198925
O7	C26	1.367374
O7	C23	1.359717
N8	C20	1.148264
C9	C10	1.503297
C9	C13	1.510615
C9	C12	1.509188
C9	C11	1.514340
C10	H32	1.084139
C10	C11	1.513748
C10	C14	1.466725
C11	C15	1.477392
C11	H33	1.084413
C12	H36	1.086301
C12	H34	1.090956
C12	H35	1.091212
C13	H38	1.090479
C13	H37	1.089233
C13	H39	1.090812
C14	H40	1.082849
C14	C16	1.327247
C16	C18	1.499230
C17	H41	1.094614
C17	C19	1.509589
C17	C20	1.464235
C19	C22	1.390958
C19	C21	1.384357
C21	H42	1.083224
C21	C23	1.391213
C22	H43	1.082377
C22	C24	1.383169
C23	C25	1.385777
C24	H44	1.081656
C24	C25	1.387156
C25	H45	1.081918
C26	C28	1.386817
C26	C27	1.389453
C27	H46	1.082468
C27	C29	1.386107
C28	H47	1.082002
C28	C30	1.386182
C29	C31	1.387150
C29	H48	1.081941
C30	C31	1.386863
C30	H49	1.081865
C31	H50	1.081383

Total SCF energy

	Value	Units
Total Energy	-1928.16514153	Eh
Nuclear Repulsion	3040.35081800	Eh
Electronic Energy	-4968.51595953	Eh
One Electron Energy	-8687.33787363	Eh
Two Electron Energy	3718.82191410	Eh
Potential Energy	-3849.85463166	Eh
Kinetic Energy	1921.68949013	Eh
Virial Ratio	2.00336977
Dispersion correction	-0.024278077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.74744	46.48202	-1.26542
y	27.80793	-27.72987	0.07806
z	-1.30556	0.28698	-1.01858
μ [Debye]			4.13374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16514153	Eh
Final Single Point Energy	-1928.18941961
Nuclear Repulsion	3040.350818	Eh
Dispersion correction	-0.024278077	Eh

Report data

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