Cyhalothrin_CONF223_octanol

Title:	Cyhalothrin_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455915
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_CONF223_octanol
Cl	2.714199	-5.698431	-1.076537
F	5.493580	-3.508275	-2.672061
F	4.339669	-5.113426	-3.524259
F	5.619209	-5.490948	-1.843257
O	-0.105572	0.085274	-0.429032
O	-0.604713	-2.019958	0.150283
O	-3.893786	3.638268	2.221026
N	-2.318252	0.257068	-2.938454
C	2.431387	-1.826373	1.098814
C	2.256743	-2.751159	-0.076606
C	1.681241	-1.350661	-0.126810
C	1.684936	-2.166660	2.365015
C	3.767687	-1.174327	1.356542
C	3.368826	-3.082111	-0.969829
C	0.215837	-1.181251	-0.111733
C	3.644208	-4.290109	-1.448839
C	-1.477051	0.446820	-0.468395
C	4.780289	-4.593880	-2.373455
C	-1.636773	1.863478	0.027584
C	-1.940981	0.331685	-1.856072
C	-2.687282	2.149482	0.885307
C	-0.768825	2.868604	-0.384609
C	-2.867406	3.447533	1.347014
C	-0.952925	4.155142	0.095823
C	-1.992713	4.455900	0.964523
C	-4.536277	4.846828	2.289566
C	-4.973463	5.510662	1.149814
C	-4.797633	5.355943	3.552530
C	-5.669929	6.702260	1.287738
C	-5.507243	6.542402	3.675505
C	-5.940196	7.223067	2.546461
H	1.527030	-3.537599	0.077822
H	2.210865	-0.624885	-0.733932
H	0.772093	-2.732400	2.190028
H	2.321990	-2.770743	3.013464
H	1.422754	-1.259376	2.912767
H	3.638766	-0.302925	2.000725
H	4.439158	-1.867023	1.867073
H	4.264016	-0.834401	0.448458
H	4.020062	-2.270845	-1.272424
H	-2.086482	-0.228152	0.138430
H	-3.367687	1.368452	1.203816
H	0.043926	2.660413	-1.068167
H	-0.274678	4.942360	-0.206138
H	-2.107970	5.466299	1.335302
H	-4.781300	5.105453	0.164052
H	-4.454072	4.823765	4.430693
H	-6.009881	7.221749	0.401123
H	-5.714208	6.937565	4.661595
H	-6.487877	8.150968	2.645459

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	1.728264
F2	C18	1.332850
F3	C18	1.337320
F4	C18	1.337770
O5	C15	1.344644
O5	C17	1.418880
O6	C15	1.202241
O7	C23	1.361519
O7	C26	1.370441
N8	C20	1.148674
C9	C12	1.508724
C9	C13	1.509068
C9	C11	1.513663
C9	C10	1.505770
C10	C14	1.464276
C10	H32	1.083890
C10	C11	1.514965
C11	C15	1.475241
C11	H33	1.084366
C12	H36	1.091758
C12	H34	1.088101
C12	H35	1.091439
C13	H39	1.089270
C13	H37	1.091299
C13	H38	1.091487
C14	C16	1.328362
C14	H40	1.083432
C16	C18	1.495952
C17	H41	1.093266
C17	C20	1.467697
C17	C19	1.509446
C19	C22	1.390509
C19	C21	1.386022
C21	C23	1.389444
C21	H42	1.083701
C22	C24	1.385600
C22	H43	1.082201
C23	C25	1.388593
C24	H44	1.082087
C24	C25	1.387896
C25	H45	1.082436
C26	C27	1.389547
C26	C28	1.386572
C27	H46	1.082981
C27	C29	1.387081
C28	C30	1.387932
C28	H47	1.082782
C29	C31	1.388765
C29	H48	1.082369
C30	C31	1.387622
C30	H49	1.082295
C31	H50	1.082014

Solvation input


CPCM Dielectric	-0.03374007Eh
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	-1928.18966945	Eh
Nuclear Repulsion	2953.00920892	Eh
Electronic Energy	-4881.19887837	Eh
One Electron Energy	-8512.64597200	Eh
Two Electron Energy	3631.44709363	Eh
Potential Energy	-3849.79585984	Eh
Kinetic Energy	1921.60619039	Eh
Virial Ratio	2.00342603
Dispersion correction	-0.023034130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.30437	29.01858	0.71422
y	49.33204	-46.51701	2.81503
z	31.57423	-29.20850	2.36573
μ [Debye]			9.52112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18966945	Eh
Final Single Point Energy	-1928.21270358
CPCM Dielectric	-0.03374007	Eh
Nuclear Repulsion	2953.00920892	Eh
Dispersion correction	-0.023034130	Eh

Report data

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