Cyhalothrin_CONF61_octanol

Title:	Cyhalothrin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455983
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_CONF61_octanol
Cl	2.641892	-5.238002	-1.059669
F	5.560586	-4.931022	-0.622204
F	5.678126	-2.820492	-1.023563
F	5.076067	-4.186404	-2.575563
O	-0.660643	0.273502	-0.961647
O	-1.232542	-1.848130	-0.549583
O	-3.158132	3.496541	2.370317
N	-1.837113	2.488356	-3.123737
C	1.303934	-1.675957	1.289477
C	1.621402	-2.464559	0.046495
C	0.989891	-1.089254	-0.070786
C	0.203805	-2.196531	2.181794
C	2.414327	-1.001779	2.058485
C	3.006506	-2.646474	-0.393493
C	-0.402950	-0.976918	-0.542064
C	3.536915	-3.773423	-0.855940
C	-1.994087	0.545762	-1.384394
C	4.968024	-3.921363	-1.268670
C	-2.881912	0.931292	-0.225629
C	-1.885003	1.637678	-2.353584
C	-2.587084	2.067226	0.520234
C	-3.972200	0.136223	0.099378
C	-3.409922	2.411820	1.582511
C	-4.776457	0.486068	1.174902
C	-4.504939	1.624533	1.915290
C	-2.774951	4.682239	1.801495
C	-1.816093	5.425313	2.474622
C	-3.355548	5.162032	0.633497
C	-1.433223	6.660182	1.970673
C	-2.954604	6.393703	0.136493
C	-1.993744	7.146749	0.797941
H	0.948721	-3.292191	-0.146045
H	1.639392	-0.279420	-0.383165
H	0.641327	-2.806677	2.973766
H	-0.330542	-1.372680	2.658712
H	-0.521840	-2.815995	1.660170
H	1.999743	-0.228851	2.707836
H	2.935386	-1.721815	2.692013
H	3.153052	-0.522320	1.417434
H	3.662832	-1.787472	-0.322362
H	-2.422117	-0.311528	-1.912817
H	-1.728232	2.681406	0.272956
H	-4.194519	-0.748058	-0.483702
H	-5.628363	-0.128649	1.433570
H	-5.137303	1.906107	2.747947
H	-1.377259	5.041017	3.387019
H	-4.115165	4.590537	0.114656
H	-0.685607	7.239222	2.497284
H	-3.404984	6.767220	-0.774146
H	-1.687496	8.106538	0.403223

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	1.728457
F2	C18	1.337333
F3	C18	1.332756
F4	C18	1.337867
O5	C15	1.343877
O5	C17	1.425101
O6	C15	1.203034
O7	C26	1.369769
O7	C23	1.364059
N8	C20	1.148513
C9	C11	1.514318
C9	C13	1.509590
C9	C10	1.505883
C9	C12	1.509142
C10	C14	1.464649
C10	H32	1.083765
C10	C11	1.517901
C11	H33	1.084096
C11	C15	1.474696
C12	H34	1.091294
C12	H36	1.087377
C12	H35	1.091654
C13	H39	1.089285
C13	H37	1.091309
C13	H38	1.091472
C14	H40	1.083378
C14	C16	1.328610
C16	C18	1.496765
C17	H41	1.094252
C17	C20	1.464073
C17	C19	1.509835
C19	C21	1.390533
C19	C22	1.387981
C21	C23	1.387170
C21	H42	1.084431
C22	H43	1.082294
C22	C24	1.387794
C23	C25	1.389109
C24	C25	1.384918
C24	H44	1.081910
C25	H45	1.082814
C26	C27	1.387324
C26	C28	1.389789
C27	C29	1.387608
C27	H46	1.082925
C28	C30	1.387365
C28	H47	1.082968
C29	C31	1.387887
C29	H48	1.082375
C30	C31	1.388468
C30	H49	1.082414
C31	H50	1.082028

Solvation input


CPCM Dielectric	-0.03258028Eh
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	-1928.19043165	Eh
Nuclear Repulsion	3051.87288095	Eh
Electronic Energy	-4980.06331260	Eh
One Electron Energy	-8710.53177536	Eh
Two Electron Energy	3730.46846275	Eh
Potential Energy	-3849.78407707	Eh
Kinetic Energy	1921.59364541	Eh
Virial Ratio	2.00343298
Dispersion correction	-0.024347515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.24141	33.66977	-0.57164
y	37.78579	-37.22123	0.56456
z	24.59545	-22.76611	1.82933
μ [Debye]			5.07848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19043165	Eh
Final Single Point Energy	-1928.21477917
CPCM Dielectric	-0.03258028	Eh
Nuclear Repulsion	3051.87288095	Eh
Dispersion correction	-0.024347515	Eh

Report data

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