Cyfluthrin_CONF380_octanol

Title:	Cyfluthrin_CONF380_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455144
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_CONF380_octanol
Cl	-2.536373	1.808519	-2.612024
Cl	-5.398539	1.945085	-2.231603
F	4.021465	-3.644377	1.151943
O	0.617269	1.517532	0.235876
O	0.621890	3.623458	-0.496771
O	1.673409	-3.464125	-0.250940
N	2.306458	1.643266	-2.714422
C	-1.991090	3.828321	1.249928
C	-2.331669	3.687652	-0.191092
C	-1.378285	2.692286	0.436300
C	-3.000316	3.392670	2.283687
C	-1.155968	5.004894	1.688487
C	-3.663780	3.233374	-0.644871
C	0.026760	2.704694	0.007595
C	-3.842984	2.436226	-1.688186
C	1.984257	1.404908	-0.126344
C	2.486852	0.042943	0.277263
C	2.144352	1.566630	-1.579298
C	1.799461	-1.104728	-0.107689
C	3.670195	-0.060244	0.991064
C	2.310238	-2.351796	0.200561
C	4.190584	-1.308565	1.302941
C	3.516355	-2.435652	0.892696
C	1.341255	-4.461795	0.630195
C	1.029866	-4.213215	1.959851
C	1.290594	-5.749332	0.115144
C	0.681229	-5.277858	2.780855
C	0.930447	-6.800000	0.945668
C	0.631602	-6.572097	2.282716
H	-1.852292	4.404775	-0.853681
H	-1.777715	1.708563	0.655142
H	-3.568132	2.513605	1.976691
H	-2.502360	3.149650	3.223957
H	-3.711518	4.196287	2.485495
H	-0.546073	4.750073	2.557417
H	-0.496293	5.380612	0.909467
H	-1.814334	5.825965	1.979055
H	-4.543832	3.591077	-0.122194
H	2.582734	2.179906	0.362956
H	0.873585	-1.044518	-0.667696
H	4.201918	0.830718	1.298986
H	5.120833	-1.403957	1.847589
H	1.050399	-3.207658	2.362251
H	1.535181	-5.924883	-0.925225
H	0.443491	-5.086499	3.819563
H	0.894908	-7.804504	0.543896
H	0.360302	-7.396176	2.929550

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	1.718931
Cl2	C15	1.719382
F3	C23	1.335425
O4	C14	1.345424
O4	C16	1.418641
O5	C14	1.205277
O6	C21	1.358926
O6	C24	1.371886
N7	C18	1.149199
C8	C11	1.508969
C8	C12	1.508008
C8	C9	1.487387
C8	C10	1.525810
C9	C13	1.478785
C9	H30	1.087700
C9	C10	1.514370
C10	H31	1.084042
C10	C14	1.469045
C11	H34	1.091941
C11	H33	1.091387
C11	H32	1.090604
C12	H37	1.091803
C12	H35	1.091762
C12	H36	1.087753
C13	H38	1.084267
C13	C15	1.325166
C16	C17	1.506801
C16	C18	1.470666
C16	H39	1.094628
C17	C20	1.385807
C17	C19	1.392064
C19	C21	1.382422
C19	H40	1.083734
C20	C22	1.387940
C20	H41	1.082293
C21	C23	1.393126
C22	H42	1.082176
C22	C23	1.375940
C24	C26	1.387658
C24	C25	1.388071
C25	H43	1.083278
C25	C27	1.388906
C26	H44	1.083055
C26	C28	1.386859
C27	C29	1.387681
C27	H45	1.082613
C28	C29	1.388865
C28	H46	1.082456
C29	H47	1.082176

Solvation input


CPCM Dielectric	-0.03452682Eh
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	-2149.93723478	Eh
Nuclear Repulsion	2897.63022848	Eh
Electronic Energy	-5047.56746327	Eh
One Electron Energy	-8709.06091139	Eh
Two Electron Energy	3661.49344812	Eh
Potential Energy	-4293.40034351	Eh
Kinetic Energy	2143.46310873	Eh
Virial Ratio	2.00302040
Dispersion correction	-0.023775114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51279	-4.13115	-0.61836
y	4.74006	-4.46375	0.27630
z	28.49658	-24.99987	3.49671
μ [Debye]			9.05311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93723478	Eh
Final Single Point Energy	-2149.9610099
CPCM Dielectric	-0.03452682	Eh
Nuclear Repulsion	2897.63022848	Eh
Dispersion correction	-0.023775114	Eh

Report data

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