Cyhalothrin_CONF25_octanol

Title:	Cyhalothrin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455926
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_CONF25_octanol
Cl	3.095871	-4.297681	0.518172
F	5.036027	-2.220110	-2.122404
F	4.582443	-4.324400	-2.086731
F	5.795702	-3.467270	-0.540457
O	-1.523141	-0.283179	-1.325346
O	-1.414361	-1.658618	0.434565
O	-3.367946	3.912101	0.871530
N	-3.644673	0.058502	-3.831293
C	1.348156	-0.227980	0.844147
C	1.581982	-1.562414	0.190398
C	0.570803	-0.596814	-0.400857
C	0.683860	-0.232819	2.199348
C	2.356024	0.885271	0.685734
C	2.796734	-1.847975	-0.575207
C	-0.863451	-0.930002	-0.347952
C	3.503877	-2.971020	-0.511200
C	-2.931203	-0.436691	-1.367061
C	4.732982	-3.239229	-1.319932
C	-3.648110	0.513935	-0.433810
C	-3.312611	-0.155226	-2.752980
C	-3.123966	1.774635	-0.183465
C	-4.864474	0.131380	0.117764
C	-3.829372	2.646388	0.635447
C	-5.563464	1.020988	0.919157
C	-5.048090	2.280398	1.187188
C	-2.103699	4.075018	1.371685
C	-1.574467	3.219140	2.330119
C	-1.378591	5.169559	0.920834
C	-0.306490	3.471467	2.835565
C	-0.113714	5.409749	1.437832
C	0.429937	4.562096	2.393591
H	1.152626	-2.402191	0.724662
H	0.877585	-0.076484	-1.301225
H	1.448909	-0.179746	2.975720
H	0.035735	0.636933	2.316314
H	0.091787	-1.124604	2.388985
H	2.759332	0.963069	-0.323233
H	1.889771	1.843657	0.923531
H	3.192667	0.745116	1.372664
H	3.145403	-1.078965	-1.254395
H	-3.227340	-1.468790	-1.149880
H	-2.184920	2.087763	-0.624984
H	-5.264944	-0.855151	-0.079727
H	-6.511124	0.727685	1.351952
H	-5.585992	2.974841	1.820399
H	-2.141917	2.370726	2.692523
H	-1.803459	5.827245	0.172692
H	0.103738	2.809837	3.587748
H	0.450634	6.262680	1.083277
H	1.417331	4.751104	2.793782

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	1.728035
F2	C18	1.332066
F3	C18	1.337250
F4	C18	1.337519
O5	C15	1.344942
O5	C17	1.417020
O6	C15	1.202795
O7	C26	1.369313
O7	C23	1.367728
N8	C20	1.148348
C9	C12	1.509265
C9	C13	1.510040
C9	C10	1.504253
C9	C11	1.513391
C10	H32	1.083979
C10	C11	1.518041
C10	C14	1.464008
C11	H33	1.084214
C11	C15	1.473397
C12	H35	1.090970
C12	H34	1.091270
C12	H36	1.087103
C13	H38	1.091990
C13	H37	1.089369
C13	H39	1.091553
C14	C16	1.328675
C14	H40	1.083625
C16	C18	1.495554
C17	H41	1.095488
C17	C20	1.464741
C17	C19	1.512813
C19	C21	1.388079
C19	C22	1.389289
C21	H42	1.083880
C21	C23	1.388585
C22	H43	1.082877
C22	C24	1.386442
C23	C25	1.386954
C24	H44	1.082311
C24	C25	1.386926
C25	H45	1.082842
C26	C27	1.389680
C26	C28	1.388189
C27	C29	1.388132
C27	H46	1.083117
C28	H47	1.082950
C28	C30	1.387405
C29	C31	1.388214
C29	H48	1.082507
C30	H49	1.082446
C30	C31	1.388361
C31	H50	1.082046

Solvation input


CPCM Dielectric	-0.03361958Eh
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	-1928.18883547	Eh
Nuclear Repulsion	3148.52715671	Eh
Electronic Energy	-5076.71599218	Eh
One Electron Energy	-8903.19508312	Eh
Two Electron Energy	3826.47909093	Eh
Potential Energy	-3849.78985871	Eh
Kinetic Energy	1921.60102323	Eh
Virial Ratio	2.00342829
Dispersion correction	-0.026892707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84179	27.95863	0.11684
y	38.64339	-37.39200	1.25139
z	21.46106	-19.62765	1.83341
μ [Debye]			5.65001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18883547	Eh
Final Single Point Energy	-1928.21572818
CPCM Dielectric	-0.03361958	Eh
Nuclear Repulsion	3148.52715671	Eh
Dispersion correction	-0.026892707	Eh

Report data

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