Cyhalothrin_CONF142_octanol

Title:	Cyhalothrin_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455868
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_CONF142_octanol
Cl	1.324542	-0.320758	-1.022953
F	4.290569	0.066378	-1.222749
F	4.797704	-1.044790	0.551685
F	3.588753	0.729882	0.694109
O	-1.869863	-1.351336	0.446972
O	-1.805522	-3.256550	-0.709614
O	-1.669986	3.685011	0.723378
N	-2.693617	-0.851097	-2.839605
C	0.599251	-4.057018	1.128360
C	1.162592	-3.177110	0.068672
C	-0.056793	-2.717091	0.852388
C	-0.061557	-5.351969	0.724061
C	1.314518	-4.142273	2.455678
C	2.421196	-2.417848	0.232115
C	-1.315322	-2.528578	0.114797
C	2.581123	-1.177219	-0.208202
C	-3.033138	-0.935054	-0.244967
C	3.824068	-0.359351	-0.045099
C	-3.351691	0.473344	0.196653
C	-2.810360	-0.923387	-1.698932
C	-2.323937	1.408117	0.261561
C	-4.658551	0.832112	0.482754
C	-2.619119	2.717196	0.608574
C	-4.937003	2.146712	0.836736
C	-3.928375	3.091396	0.897730
C	-0.466468	3.555238	0.074961
C	0.688690	3.674182	0.831109
C	-0.402908	3.371725	-1.300788
C	1.924684	3.613337	0.200980
C	0.838304	3.297638	-1.915086
C	2.004353	3.417597	-1.169919
H	0.953761	-3.479638	-0.954987
H	0.136109	-1.952295	1.596011
H	0.671489	-6.159507	0.768411
H	-0.871867	-5.606754	1.409166
H	-0.465561	-5.334449	-0.284992
H	1.755555	-3.192091	2.759968
H	0.621390	-4.448282	3.240921
H	2.114060	-4.884307	2.413147
H	3.253769	-2.906008	0.726036
H	-3.874994	-1.603383	-0.038736
H	-1.305092	1.114250	0.043460
H	-5.453416	0.099131	0.428831
H	-5.953915	2.439485	1.062121
H	-4.148085	4.116378	1.168937
H	0.620946	3.819698	1.901988
H	-1.308491	3.286347	-1.888899
H	2.826698	3.715590	0.789931
H	0.891045	3.148624	-2.985855
H	2.968793	3.361032	-1.657302

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	1.725207
F2	C18	1.336311
F3	C18	1.331895
F4	C18	1.337247
O5	C15	1.343039
O5	C17	1.416079
O6	C15	1.204115
O7	C23	1.360404
O7	C26	1.373223
N8	C20	1.148908
C9	C13	1.510182
C9	C10	1.488130
C9	C11	1.517221
C9	C12	1.508981
C10	C14	1.478944
C10	H32	1.087663
C10	C11	1.520766
C11	H33	1.084020
C11	C15	1.470875
C12	H35	1.091277
C12	H36	1.087067
C12	H34	1.091531
C13	H37	1.090849
C13	H39	1.091646
C13	H38	1.091180
C14	C16	1.326128
C14	H40	1.084175
C16	C18	1.496804
C17	C19	1.509996
C17	C20	1.470979
C17	H41	1.094494
C19	C21	1.390788
C19	C22	1.385082
C21	C23	1.386087
C21	H42	1.082576
C22	C24	1.389609
C22	H43	1.082580
C23	C25	1.392045
C24	H44	1.081954
C24	C25	1.383285
C25	H45	1.082781
C26	C28	1.389389
C26	C27	1.385748
C27	C29	1.388685
C27	H46	1.082842
C28	H47	1.083164
C28	C30	1.386888
C29	H48	1.082104
C29	C31	1.387092
C30	C31	1.389005
C30	H49	1.082374
C31	H50	1.082075

Solvation input


CPCM Dielectric	-0.03384715Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18418783	Eh
Nuclear Repulsion	3347.19908958	Eh
Electronic Energy	-5275.38327741	Eh
One Electron Energy	-9302.33169117	Eh
Two Electron Energy	4026.94841376	Eh
Potential Energy	-3849.80700610	Eh
Kinetic Energy	1921.62281827	Eh
Virial Ratio	2.00341449
Dispersion correction	-0.029175659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97820	20.07606	0.09786
y	-12.57535	11.58382	-0.99153
z	11.71179	-9.25566	2.45614
μ [Debye]			6.73711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18418783	Eh
Final Single Point Energy	-1928.21336349
CPCM Dielectric	-0.03384715	Eh
Nuclear Repulsion	3347.19908958	Eh
Dispersion correction	-0.029175659	Eh

Report data

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