Cyhalothrin_CONF122_octanol

Title:	Cyhalothrin_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455855
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_CONF122_octanol
Cl	4.652238	-2.158932	1.012014
F	4.250983	-5.269400	-1.277472
F	5.009660	-5.145786	0.732595
F	5.999470	-4.088647	-0.849510
O	-1.747281	-1.665561	-0.055331
O	-0.194342	-0.453692	1.000522
O	-3.336490	3.758040	1.469726
N	-4.923886	-2.424017	0.369357
C	1.262243	-1.180264	-1.737341
C	1.931090	-1.834503	-0.553636
C	0.437210	-1.973134	-0.747148
C	1.199376	0.327053	-1.752827
C	1.404959	-1.776700	-3.116313
C	2.776984	-3.016514	-0.730548
C	-0.482549	-1.278530	0.174076
C	3.940825	-3.241886	-0.131266
C	-2.765681	-0.981259	0.664543
C	4.795953	-4.443316	-0.384857
C	-3.000845	0.415013	0.136249
C	-3.966746	-1.801138	0.491450
C	-3.026359	1.481637	1.020368
C	-3.184207	0.622078	-1.226040
C	-3.258809	2.764235	0.540966
C	-3.404128	1.908984	-1.690744
C	-3.450400	2.985486	-0.816676
C	-2.856194	5.010513	1.193519
C	-3.600578	6.086441	1.655443
C	-1.646752	5.211805	0.539603
C	-3.127363	7.376570	1.462725
C	-1.192484	6.508093	0.343636
C	-1.926914	7.594177	0.801206
H	2.231630	-1.148462	0.229725
H	0.073141	-2.926751	-1.113122
H	2.065804	0.721923	-2.286157
H	0.305397	0.670410	-2.277434
H	1.200078	0.773298	-0.760430
H	2.356037	-1.484239	-3.564825
H	1.349667	-2.864335	-3.124300
H	0.606871	-1.408738	-3.763390
H	2.427595	-3.772651	-1.423296
H	-2.541389	-0.951656	1.735798
H	-2.872019	1.323155	2.081138
H	-3.163864	-0.207446	-1.921865
H	-3.554522	2.080025	-2.748514
H	-3.639894	3.981155	-1.197158
H	-4.539472	5.913520	2.166560
H	-1.056911	4.373301	0.190597
H	-3.707646	8.214716	1.826615
H	-0.250354	6.665791	-0.165494
H	-1.563046	8.601575	0.647575

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	1.728001
F2	C18	1.332730
F3	C18	1.337099
F4	C18	1.337963
O5	C17	1.422542
O5	C15	1.342374
O6	C15	1.202678
O7	C23	1.362453
O7	C26	1.369549
N8	C20	1.148478
C9	C13	1.509194
C9	C12	1.508707
C9	C11	1.513210
C9	C10	1.508822
C10	C14	1.464235
C10	C11	1.512727
C10	H32	1.083804
C11	H33	1.084375
C11	C15	1.475495
C12	H34	1.091357
C12	H35	1.091927
C12	H36	1.088112
C13	H37	1.091442
C13	H39	1.091352
C13	H38	1.089069
C14	C16	1.328329
C14	H40	1.083382
C16	C18	1.496324
C17	H41	1.094884
C17	C20	1.464486
C17	C19	1.511282
C19	C22	1.390082
C19	C21	1.385642
C21	C23	1.388855
C21	H42	1.083591
C22	H43	1.082911
C22	C24	1.385800
C23	C25	1.388831
C24	H44	1.082012
C24	C25	1.387441
C25	H45	1.082604
C26	C27	1.387481
C26	C28	1.389559
C27	C29	1.387626
C27	H46	1.082896
C28	H47	1.082962
C28	C30	1.387489
C29	H48	1.082420
C29	C31	1.387818
C30	C31	1.388645
C30	H49	1.082447
C31	H50	1.082060

Solvation input


CPCM Dielectric	-0.03401631Eh
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	-1928.18992329	Eh
Nuclear Repulsion	3041.65614436	Eh
Electronic Energy	-4969.84606765	Eh
One Electron Energy	-8689.87995433	Eh
Two Electron Energy	3720.03388668	Eh
Potential Energy	-3849.79406562	Eh
Kinetic Energy	1921.60414234	Eh
Virial Ratio	2.00342723
Dispersion correction	-0.024745662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15704	34.28553	0.12850
y	43.42853	-41.72250	1.70604
z	-14.27131	12.50439	-1.76691
μ [Debye]			6.25151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18992329	Eh
Final Single Point Energy	-1928.21466895
CPCM Dielectric	-0.03401631	Eh
Nuclear Repulsion	3041.65614436	Eh
Dispersion correction	-0.024745662	Eh

Report data

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