Cyfluthrin_CONF342_octanol

Title:	Cyfluthrin_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455133
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_CONF342_octanol
Cl	-4.197811	4.256384	-2.554129
Cl	-5.942683	2.046651	-1.922523
F	4.397529	-3.701511	1.555700
O	0.814562	1.172521	0.170909
O	0.652070	3.221988	-0.690850
O	2.250668	-3.746405	-0.133214
N	2.522771	1.266065	-2.781259
C	-1.937740	3.330979	1.088040
C	-2.321322	3.047964	-0.335050
C	-1.259059	2.199416	0.337485
C	-2.860689	2.914164	2.207238
C	-1.207550	4.619377	1.373999
C	-3.602883	2.416255	-0.676404
C	0.135487	2.294393	-0.122434
C	-4.456627	2.855110	-1.591835
C	2.188274	1.133925	-0.188717
C	2.765603	-0.168322	0.301320
C	2.348461	1.231697	-1.646435
C	2.205469	-1.376863	-0.103181
C	3.863878	-0.158741	1.146352
C	2.754006	-2.569919	0.326333
C	4.420836	-1.353426	1.582596
C	3.867174	-2.541002	1.162675
C	1.780934	-4.678363	0.755703
C	1.333831	-4.351674	2.028339
C	1.736949	-5.989530	0.301685
C	0.853713	-5.360171	2.853650
C	1.246332	-6.982327	1.135027
C	0.807813	-6.675479	2.416303
H	-1.943315	3.767630	-1.052623
H	-1.564629	1.204772	0.642171
H	-3.665715	3.641261	2.328938
H	-3.314839	1.936939	2.047430
H	-2.311207	2.867425	3.148975
H	-1.932216	5.391373	1.639614
H	-0.527574	4.502854	2.220051
H	-0.635428	4.991057	0.527320
H	-3.884628	1.519672	-0.137606
H	2.730359	1.973183	0.258146
H	1.348305	-1.405968	-0.766209
H	4.299242	0.779298	1.465225
H	5.284558	-1.360407	2.234603
H	1.347117	-3.329347	2.385324
H	2.086838	-6.227374	-0.694973
H	0.510747	-5.106520	3.848383
H	1.215926	-8.004012	0.779133
H	0.433363	-7.454618	3.066689

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	1.719466
Cl2	C15	1.723753
F3	C23	1.335113
O4	C16	1.420530
O4	C14	1.343797
O5	C14	1.204320
O6	C21	1.359651
O6	C24	1.370901
N7	C18	1.148647
C8	C11	1.509362
C8	C12	1.508284
C8	C9	1.500806
C8	C10	1.518017
C9	H30	1.084306
C9	C10	1.516819
C9	C13	1.469006
C10	H31	1.084216
C10	C14	1.471497
C11	H34	1.091322
C11	H32	1.091580
C11	H33	1.089385
C12	H35	1.091636
C12	H36	1.091673
C12	H37	1.087352
C13	H38	1.083303
C13	C15	1.326456
C16	H39	1.094485
C16	C18	1.469749
C16	C17	1.506417
C17	C20	1.385777
C17	C19	1.392100
C19	H40	1.084059
C19	C21	1.381578
C20	H41	1.082192
C20	C22	1.388446
C21	C23	1.392640
C22	C23	1.375940
C22	H42	1.082210
C24	C26	1.388246
C24	C25	1.387887
C25	H43	1.082944
C25	C27	1.388783
C26	H44	1.082737
C26	C28	1.385933
C27	H45	1.082339
C27	C29	1.386872
C28	H46	1.082324
C28	C29	1.388569
C29	H47	1.081791

Solvation input


CPCM Dielectric	-0.03582889Eh
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	-2149.93959891	Eh
Nuclear Repulsion	2826.33499368	Eh
Electronic Energy	-4976.27459259	Eh
One Electron Energy	-8565.86418037	Eh
Two Electron Energy	3589.58958778	Eh
Potential Energy	-4293.40811555	Eh
Kinetic Energy	2143.46851664	Eh
Virial Ratio	2.00301898
Dispersion correction	-0.022588959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28516	-9.43675	-0.15159
y	-4.90224	4.56918	-0.33306
z	26.45162	-22.90516	3.54646
μ [Debye]			9.06225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93959891	Eh
Final Single Point Energy	-2149.96218787
CPCM Dielectric	-0.03582889	Eh
Nuclear Repulsion	2826.33499368	Eh
Dispersion correction	-0.022588959	Eh

Report data

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