Cyfluthrin_CONF74_octanol

Title:	Cyfluthrin_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455176
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_CONF74_octanol
Cl	-3.063498	5.649843	-1.861288
Cl	-5.670932	4.434308	-1.650801
F	4.708069	-2.094891	2.533389
O	-0.099321	0.208346	-0.772641
O	0.668730	2.312871	-0.761126
O	2.678555	-3.646483	1.899122
N	0.422435	-2.149341	-3.016597
C	-1.711084	2.704543	1.266437
C	-2.105073	3.224561	-0.084669
C	-1.535411	1.822565	0.045268
C	-2.766968	2.254603	2.246725
C	-0.521866	3.344035	1.939215
C	-3.508615	3.368886	-0.488082
C	-0.211664	1.525674	-0.528344
C	-4.001861	4.351564	-1.231106
C	1.116750	-0.262463	-1.348107
C	2.076512	-0.762243	-0.297528
C	0.720846	-1.324175	-2.275712
C	1.887096	-2.005454	0.299267
C	3.136734	0.044460	0.090122
C	2.783807	-2.460265	1.251680
C	4.023956	-0.394204	1.062482
C	3.846633	-1.640416	1.619175
C	2.178446	-4.750833	1.256169
C	1.352391	-5.583119	1.996200
C	2.524225	-5.067146	-0.051335
C	0.863492	-6.745507	1.417119
C	2.015302	-6.225211	-0.621157
C	1.185184	-7.067584	0.106245
H	-1.419200	3.954076	-0.500456
H	-2.247279	1.008729	-0.031701
H	-2.325935	1.585080	2.986989
H	-3.184044	3.110146	2.780956
H	-3.591011	1.718224	1.777986
H	0.008575	2.622004	2.562797
H	0.191206	3.776962	1.241468
H	-0.866988	4.149008	2.590500
H	-4.209268	2.609826	-0.160853
H	1.596736	0.520004	-1.942959
H	1.049425	-2.631548	0.014021
H	3.284213	1.013699	-0.366997
H	4.857734	0.222852	1.371046
H	1.100388	-5.325201	3.017306
H	3.182214	-4.426094	-0.624768
H	0.221412	-7.396745	1.995999
H	2.278128	-6.470455	-1.642060
H	0.794664	-7.969871	-0.345451

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	1.721390
Cl2	C15	1.723017
F3	C23	1.335817
O4	C14	1.344491
O4	C16	1.425360
O5	C14	1.203728
O6	C24	1.372256
O6	C21	1.355497
N7	C18	1.148416
C8	C9	1.500378
C8	C12	1.508582
C8	C10	1.516575
C8	C11	1.509404
C9	C13	1.467481
C9	H30	1.084201
C9	C10	1.518878
C10	H31	1.083978
C10	C14	1.472916
C11	H32	1.091220
C11	H34	1.089250
C11	H33	1.091471
C12	H35	1.091582
C12	H37	1.091450
C12	H36	1.087542
C13	C15	1.327039
C13	H38	1.083589
C16	C18	1.464385
C16	C17	1.508191
C16	H39	1.093842
C17	C19	1.391983
C17	C20	1.387484
C19	H40	1.083998
C19	C21	1.384931
C20	H41	1.081726
C20	C22	1.387470
C21	C23	1.391691
C22	H42	1.082199
C22	C23	1.376370
C24	C25	1.386619
C24	C26	1.388951
C25	H43	1.082906
C25	C27	1.387625
C26	H44	1.082923
C26	C28	1.387377
C27	C29	1.387663
C27	H45	1.082349
C28	C29	1.388453
C28	H46	1.082342
C29	H47	1.081969

Solvation input


CPCM Dielectric	-0.03071320Eh
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	-2149.93921983	Eh
Nuclear Repulsion	2840.26791613	Eh
Electronic Energy	-4990.20713595	Eh
One Electron Energy	-8593.68180633	Eh
Two Electron Energy	3603.47467038	Eh
Potential Energy	-4293.39215376	Eh
Kinetic Energy	2143.45293394	Eh
Virial Ratio	2.00302609
Dispersion correction	-0.023130226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.12718	-8.28067	-0.15349
y	-19.11076	19.21478	0.10402
z	16.34779	-14.98965	1.35814
μ [Debye]			3.48413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93921983	Eh
Final Single Point Energy	-2149.96235005
CPCM Dielectric	-0.0307132	Eh
Nuclear Repulsion	2840.26791613	Eh
Dispersion correction	-0.023130226	Eh

Report data

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