Cyhalothrin_CONF234_octanol

Title:	Cyhalothrin_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455920
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_CONF234_octanol
Cl	2.811218	-5.337662	-1.339067
F	5.698915	-4.547044	-1.626000
F	5.325562	-2.482665	-2.110744
F	4.593786	-4.045509	-3.397368
O	-0.992138	-0.289778	-0.620300
O	-1.265712	-2.451823	-0.084327
O	-2.272253	4.457534	0.585754
N	-2.474917	0.399064	-3.518403
C	1.536339	-1.962010	1.303623
C	1.704951	-2.715920	0.013270
C	0.898858	-1.429045	0.040785
C	0.701564	-2.609563	2.380168
C	2.679650	-1.146168	1.855835
C	2.964962	-2.712398	-0.731127
C	-0.551855	-1.492886	-0.210341
C	3.510263	-3.757582	-1.342562
C	-2.361616	-0.130116	-0.959341
C	4.787166	-3.701620	-2.119140
C	-2.973376	0.994684	-0.161882
C	-2.407197	0.167513	-2.395298
C	-2.339898	2.229562	-0.099147
C	-4.175568	0.786223	0.497946
C	-2.923981	3.262982	0.618771
C	-4.752203	1.831270	1.205919
C	-4.139706	3.072188	1.268985
C	-2.387962	5.366638	1.603226
C	-2.518456	6.699386	1.239858
C	-2.306263	5.000344	2.941057
C	-2.567069	7.674665	2.225327
C	-2.371235	5.985493	3.916050
C	-2.501143	7.322938	3.566160
H	1.115826	-3.622986	-0.056534
H	1.383742	-0.553841	-0.376214
H	-0.064472	-3.277702	1.993092
H	1.347533	-3.198552	3.033564
H	0.212557	-1.852987	2.996610
H	2.301245	-0.405906	2.562811
H	3.383228	-1.786876	2.390344
H	3.233875	-0.606737	1.088838
H	3.491998	-1.768615	-0.802847
H	-2.926132	-1.051764	-0.793643
H	-1.401763	2.405361	-0.612892
H	-4.662697	-0.179552	0.455272
H	-5.695385	1.680475	1.714189
H	-4.613493	3.877617	1.815057
H	-2.573519	6.969657	0.192711
H	-2.188569	3.962952	3.228525
H	-2.663825	8.713966	1.938910
H	-2.311369	5.701086	4.958691
H	-2.545796	8.085064	4.333051

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	1.727810
F2	C18	1.337615
F3	C18	1.332588
F4	C18	1.337730
O5	C15	1.345134
O5	C17	1.419828
O6	C15	1.202095
O7	C26	1.369346
O7	C23	1.361174
N8	C20	1.148724
C9	C13	1.509204
C9	C11	1.511686
C9	C10	1.503935
C9	C12	1.508351
C10	C14	1.463478
C10	H32	1.083840
C10	C11	1.518746
C11	H33	1.083966
C11	C15	1.473672
C12	H34	1.087680
C12	H35	1.091380
C12	H36	1.091575
C13	H39	1.089236
C13	H37	1.091326
C13	H38	1.091434
C14	C16	1.328012
C14	H40	1.083345
C16	C18	1.495556
C17	C20	1.467185
C17	H41	1.093421
C17	C19	1.508432
C19	C21	1.389300
C19	C22	1.387117
C21	H42	1.083945
C21	C23	1.387269
C22	H43	1.082514
C22	C24	1.387752
C23	C25	1.391822
C24	H44	1.081975
C24	C25	1.385282
C25	H45	1.082305
C26	C28	1.389474
C26	C27	1.387545
C27	C29	1.387329
C27	H46	1.082864
C28	C30	1.387570
C28	H47	1.082900
C29	H48	1.082378
C29	C31	1.387765
C30	H49	1.082392
C30	C31	1.388545
C31	H50	1.082105

Solvation input


CPCM Dielectric	-0.03337218Eh
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	-1928.18918813	Eh
Nuclear Repulsion	2991.78443997	Eh
Electronic Energy	-4919.97362810	Eh
One Electron Energy	-8590.14769494	Eh
Two Electron Energy	3670.17406684	Eh
Potential Energy	-3849.80030273	Eh
Kinetic Energy	1921.61111460	Eh
Virial Ratio	2.00342321
Dispersion correction	-0.023006024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.67861	32.04858	-0.63003
y	39.06055	-37.48261	1.57794
z	36.70383	-33.31764	3.38619
μ [Debye]			9.62973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18918813	Eh
Final Single Point Energy	-1928.21219416
CPCM Dielectric	-0.03337218	Eh
Nuclear Repulsion	2991.78443997	Eh
Dispersion correction	-0.023006024	Eh

Report data

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