Cyfluthrin_CONF251_water

Title:	Cyfluthrin_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455238
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF251_water
Cl	-1.641606	5.145052	-1.114130
Cl	-4.478331	5.699729	-1.098222
F	2.833816	-2.819724	2.878072
O	0.407609	1.064805	-1.371479
O	0.614383	2.182594	0.554734
O	0.692651	-3.273772	1.261954
N	2.362287	-0.286393	-3.649542
C	-2.461149	1.192582	0.570358
C	-2.315804	2.677749	0.576954
C	-1.547644	1.878293	-0.440079
C	-3.711588	0.582042	-0.010349
C	-1.876122	0.407359	1.716555
C	-3.410697	3.565497	0.127530
C	-0.086374	1.760100	-0.329915
C	-3.206564	4.654649	-0.597789
C	1.790220	0.737573	-1.314711
C	2.098987	-0.247413	-0.211171
C	2.095792	0.165086	-2.626429
C	1.290743	-1.365880	-0.032402
C	3.166791	-0.014123	0.640277
C	1.538905	-2.229771	1.016890
C	3.435308	-0.890223	1.682312
C	2.613847	-1.979977	1.863093
C	1.134881	-4.560595	1.060410
C	2.221077	-4.871703	0.255229
C	0.401100	-5.561555	1.685018
C	2.568879	-6.206350	0.080881
C	0.759128	-6.887028	1.496563
C	1.845752	-7.217499	0.695696
H	-1.717346	3.081412	1.390209
H	-1.921802	1.876654	-1.457777
H	-3.520276	-0.443158	-0.330620
H	-4.507842	0.553142	0.735619
H	-4.081350	1.134162	-0.874751
H	-1.592780	-0.597995	1.399030
H	-1.001442	0.881171	2.158753
H	-2.621575	0.305706	2.507209
H	-4.426920	3.332318	0.424100
H	2.406377	1.635340	-1.198722
H	0.453249	-1.566030	-0.690118
H	3.788948	0.860940	0.506275
H	4.259000	-0.712839	2.361018
H	2.791505	-4.099322	-0.245122
H	-0.442788	-5.300618	2.311002
H	3.414463	-6.450523	-0.548663
H	0.186384	-7.664883	1.984506
H	2.123514	-8.253075	0.551650

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	C15	1.719359
Cl2	C15	1.720470
F3	C23	1.335569
O4	C14	1.346221
O4	C16	1.421941
O5	C14	1.205058
O6	C24	1.375537
O6	C21	1.366067
N7	C18	1.149614
C8	C9	1.492277
C8	C10	1.525016
C8	C11	1.507839
C8	C12	1.507514
C9	H30	1.087419
C9	C13	1.479483
C9	C10	1.504512
C10	C14	1.470175
C10	H31	1.084300
C11	H34	1.090299
C11	H32	1.090967
C11	H33	1.091478
C12	H36	1.088624
C12	H37	1.091406
C12	H35	1.091715
C13	H38	1.083990
C13	C15	1.324390
C16	C17	1.511071
C16	C18	1.463462
C16	H39	1.095029
C17	C19	1.391469
C17	C20	1.385494
C19	H40	1.083534
C19	C21	1.381632
C20	C22	1.387620
C20	H41	1.082022
C21	C23	1.390668
C22	C23	1.376606
C22	H42	1.081931
C24	C25	1.387417
C24	C26	1.389421
C25	C27	1.390196
C25	H43	1.082733
C26	H44	1.082632
C26	C28	1.385849
C27	C29	1.386843
C27	H45	1.082108
C28	C29	1.389730
C28	H46	1.082212
C29	H47	1.081813

Solvation input


CPCM Dielectric	-0.03788300Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92269092	Eh
Nuclear Repulsion	2936.97392437	Eh
Electronic Energy	-5086.89661529	Eh
One Electron Energy	-8787.43838360	Eh
Two Electron Energy	3700.54176830	Eh
Potential Energy	-4293.37670833	Eh
Kinetic Energy	2143.45401741	Eh
Virial Ratio	2.00301787
Dispersion correction	-0.025793053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11623	-0.56985	-0.68608
y	-32.40647	32.02487	-0.38160
z	9.41972	-8.29536	1.12437
μ [Debye]			3.48563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92269092	Eh
Final Single Point Energy	-2149.94848398
CPCM Dielectric	-0.037883	Eh
Nuclear Repulsion	2936.97392437	Eh
Dispersion correction	-0.025793053	Eh

Report data

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