Cyhalothrin_CONF28_octanol

Title:	Cyhalothrin_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455934
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_CONF28_octanol
Cl	3.395417	-4.039499	0.313335
F	5.902408	-3.277550	-1.069425
F	5.022767	-1.952855	-2.520867
F	4.523890	-4.048435	-2.521473
O	-1.669562	-0.395514	-0.992749
O	-1.125763	-1.826415	0.646289
O	-3.071370	4.028661	0.824880
N	-3.952403	-1.528078	-3.092097
C	1.466865	0.001315	0.583342
C	1.747523	-1.376997	0.051104
C	0.576858	-0.584036	-0.493521
C	0.987619	0.097926	2.009350
C	2.324470	1.171167	0.166759
C	2.881624	-1.648561	-0.831454
C	-0.793978	-1.032737	-0.191391
C	3.638862	-2.738828	-0.798414
C	-3.052556	-0.619305	-0.811594
C	4.776005	-2.997970	-1.732291
C	-3.766127	0.654786	-0.401080
C	-3.559150	-1.122359	-2.092377
C	-3.046033	1.756177	0.035487
C	-5.156045	0.691601	-0.436701
C	-3.730521	2.898901	0.436548
C	-5.819907	1.842943	-0.046582
C	-5.114726	2.952220	0.395070
C	-1.945300	3.931035	1.600004
C	-1.908185	3.129222	2.734312
C	-0.856324	4.715174	1.249553
C	-0.764540	3.121986	3.519532
C	0.279255	4.702124	2.048345
C	0.332145	3.904766	3.182641
H	1.474877	-2.179674	0.725998
H	0.699753	-0.140791	-1.475412
H	0.323478	0.953365	2.138169
H	0.466959	-0.792274	2.353184
H	1.843047	0.247898	2.669016
H	2.585168	1.160226	-0.890830
H	1.795000	2.106275	0.358889
H	3.251362	1.191692	0.742313
H	3.120381	-0.900800	-1.578062
H	-3.231786	-1.395436	-0.060298
H	-1.964272	1.744111	0.057020
H	-5.724352	-0.168321	-0.770132
H	-6.900894	1.875764	-0.078101
H	-5.632620	3.851534	0.703608
H	-2.761471	2.522788	3.012290
H	-0.901224	5.335653	0.363227
H	-0.734562	2.500027	4.404612
H	1.127236	5.316897	1.775019
H	1.219979	3.893559	3.801011

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	1.728293
F2	C18	1.336540
F3	C18	1.332295
F4	C18	1.337852
O5	C17	1.412647
O5	C15	1.347173
O6	C15	1.200714
O7	C23	1.364419
O7	C26	1.370541
N8	C20	1.148345
C9	C13	1.509166
C9	C12	1.507484
C9	C11	1.514722
C9	C10	1.503925
C10	H32	1.083563
C10	C11	1.515210
C10	C14	1.462478
C11	H33	1.084287
C11	C15	1.473705
C12	H36	1.090600
C12	H34	1.090621
C12	H35	1.087090
C13	H39	1.091244
C13	H37	1.089301
C13	H38	1.091641
C14	C16	1.327849
C14	H40	1.083317
C16	C18	1.494113
C17	C19	1.516909
C17	C20	1.466324
C17	H41	1.094965
C19	C21	1.386430
C19	C22	1.390862
C21	H42	1.082043
C21	C23	1.391112
C22	C24	1.385097
C22	H43	1.083335
C23	C25	1.385852
C24	C25	1.386662
C24	H44	1.081944
C25	H45	1.082671
C26	C28	1.386924
C26	C27	1.389581
C27	C29	1.387280
C27	H46	1.083112
C28	C30	1.388445
C28	H47	1.082859
C29	H48	1.082173
C29	C31	1.388869
C30	H49	1.082462
C30	C31	1.387517
C31	H50	1.082015

Solvation input


CPCM Dielectric	-0.03241525Eh
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	-1928.18829682	Eh
Nuclear Repulsion	3146.91361897	Eh
Electronic Energy	-5075.10191579	Eh
One Electron Energy	-8899.75897789	Eh
Two Electron Energy	3824.65706210	Eh
Potential Energy	-3849.81176233	Eh
Kinetic Energy	1921.62346551	Eh
Virial Ratio	2.00341629
Dispersion correction	-0.027030140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.56538	28.63690	0.07152
y	39.57427	-37.28847	2.28580
z	22.35631	-20.60914	1.74717
μ [Debye]			7.31517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18829682	Eh
Final Single Point Energy	-1928.21532696
CPCM Dielectric	-0.03241525	Eh
Nuclear Repulsion	3146.91361897	Eh
Dispersion correction	-0.027030140	Eh

Report data

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