Cyhalothrin_CONF159_octanol

Title:	Cyhalothrin_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455882
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_CONF159_octanol
Cl	1.895548	-2.044850	-3.120182
F	4.589248	-0.800420	-2.759689
F	4.800655	-2.910173	-3.080933
F	5.236917	-2.070828	-1.147528
O	-1.355970	-1.415667	0.327662
O	-0.619512	-0.298413	2.114263
O	-2.311635	4.359944	0.491552
N	-4.190358	-1.748896	-1.319430
C	0.810676	-3.486014	1.056299
C	1.199206	-2.626563	-0.113780
C	0.763093	-1.981839	1.195793
C	-0.450512	-4.305568	0.930839
C	1.875149	-4.179721	1.872689
C	2.586531	-2.445726	-0.540512
C	-0.455333	-1.154361	1.283101
C	2.982297	-2.193652	-1.783598
C	-2.478913	-0.546491	0.245890
C	4.408101	-1.995137	-2.187724
C	-2.092421	0.797431	-0.325151
C	-3.428639	-1.234475	-0.631102
C	-2.413520	1.948629	0.377036
C	-1.394677	0.863716	-1.525866
C	-2.013032	3.182118	-0.122276
C	-1.018288	2.102470	-2.019055
C	-1.316751	3.262336	-1.320248
C	-2.393575	4.454992	1.854635
C	-3.367743	5.304974	2.359297
C	-1.513462	3.798797	2.707231
C	-3.460487	5.501135	3.729340
C	-1.628005	3.994669	4.076310
C	-2.596917	4.843596	4.594238
H	0.463130	-2.591337	-0.907320
H	1.556832	-1.566375	1.806383
H	-1.176949	-3.887950	0.237919
H	-0.196981	-5.303780	0.569733
H	-0.934469	-4.421151	1.902307
H	1.473434	-4.455648	2.849079
H	2.200146	-5.096018	1.376724
H	2.755008	-3.562347	2.049631
H	3.353901	-2.506341	0.221993
H	-2.960968	-0.426746	1.221497
H	-2.964527	1.874612	1.306536
H	-1.140616	-0.036480	-2.072311
H	-0.476326	2.168673	-2.953131
H	-1.012446	4.228865	-1.701695
H	-4.042712	5.812782	1.681617
H	-0.744573	3.141622	2.320005
H	-4.218843	6.167656	4.119489
H	-0.945008	3.481104	4.740721
H	-2.676177	4.993200	5.662914

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	1.729052
F2	C18	1.336902
F3	C18	1.337614
F4	C18	1.332168
O5	C17	1.422376
O5	C15	1.338765
O6	C15	1.204339
O7	C23	1.361331
O7	C26	1.368848
N8	C20	1.148321
C9	C13	1.510240
C9	C10	1.502896
C9	C12	1.509306
C9	C11	1.511379
C10	C14	1.462694
C10	H32	1.082938
C10	C11	1.523432
C11	C15	1.475434
C11	H33	1.084183
C12	H35	1.091377
C12	H36	1.091478
C12	H34	1.087315
C13	H39	1.089317
C13	H38	1.091423
C13	H37	1.091260
C14	C16	1.328697
C14	H40	1.083487
C16	C18	1.495207
C17	H41	1.094772
C17	C20	1.464383
C17	C19	1.510493
C19	C22	1.390308
C19	C21	1.386156
C21	C23	1.389676
C21	H42	1.083078
C22	C24	1.385430
C22	H43	1.083283
C23	C25	1.387941
C24	C25	1.386615
C24	H44	1.081944
C25	H45	1.082720
C26	C28	1.390004
C26	C27	1.387860
C27	H46	1.082914
C27	C29	1.387119
C28	C30	1.387755
C28	H47	1.083057
C29	H48	1.082391
C29	C31	1.387861
C30	H49	1.082440
C30	C31	1.388422
C31	H50	1.082004

Solvation input


CPCM Dielectric	-0.03327578Eh
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	-1928.18711476	Eh
Nuclear Repulsion	3148.37331513	Eh
Electronic Energy	-5076.56042989	Eh
One Electron Energy	-8903.33501148	Eh
Two Electron Energy	3826.77458159	Eh
Potential Energy	-3849.80560866	Eh
Kinetic Energy	1921.61849389	Eh
Virial Ratio	2.00341828
Dispersion correction	-0.025763471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05859	27.68144	0.62285
y	6.25205	-6.72380	-0.47175
z	33.66836	-31.75184	1.91653
μ [Debye]			5.26071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18711476	Eh
Final Single Point Energy	-1928.21287823
CPCM Dielectric	-0.03327578	Eh
Nuclear Repulsion	3148.37331513	Eh
Dispersion correction	-0.025763471	Eh

Report data

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