Cyfluthrin_CONF6_octanol

Title:	Cyfluthrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455165
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_CONF6_octanol
Cl	-2.531670	-0.586608	-2.514721
Cl	-4.773528	-0.944979	-0.737267
F	3.634217	-2.901444	-1.538806
O	1.159004	2.041204	1.350418
O	1.085840	2.387211	-0.850170
O	1.970116	-2.977614	0.518088
N	3.802470	3.982680	0.479507
C	-1.828576	3.351454	-0.283027
C	-1.871675	1.918093	-0.715448
C	-0.947204	2.337958	0.421137
C	-2.951862	3.924060	0.549789
C	-1.246667	4.359230	-1.244639
C	-3.015312	1.048207	-0.420480
C	0.505034	2.268037	0.196826
C	-3.379101	-0.011741	-1.131873
C	2.560433	1.822330	1.271712
C	2.907369	0.575078	0.489739
C	3.245701	3.027650	0.790488
C	2.290212	-0.606293	0.889270
C	3.787821	0.573579	-0.579618
C	2.519980	-1.781886	0.194764
C	4.049530	-0.608396	-1.257738
C	3.407665	-1.763444	-0.876335
C	0.735021	-3.024631	1.116911
C	0.593634	-3.869741	2.206111
C	-0.347125	-2.305037	0.625535
C	-0.647878	-3.995001	2.814267
C	-1.577761	-2.430341	1.252617
C	-1.734909	-3.270684	2.346669
H	-1.357986	1.714317	-1.648297
H	-1.264572	2.069202	1.422007
H	-2.622955	4.845417	1.033376
H	-3.809039	4.169888	-0.079929
H	-3.294133	3.253731	1.337696
H	-0.743896	5.165472	-0.707473
H	-0.540376	3.929246	-1.950408
H	-2.055705	4.806458	-1.825689
H	-3.627268	1.284012	0.441788
H	2.867816	1.693683	2.313059
H	1.619620	-0.609127	1.740184
H	4.275722	1.481529	-0.908306
H	4.732803	-0.625419	-2.096804
H	1.446361	-4.428226	2.571061
H	-0.242967	-1.655951	-0.235363
H	-0.759360	-4.657635	3.662625
H	-2.422367	-1.870228	0.874532
H	-2.699869	-3.363144	2.827236

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	1.720721
Cl2	C15	1.723680
F3	C23	1.336128
O4	C16	1.420600
O4	C14	1.345327
O5	C14	1.203220
O6	C24	1.373412
O6	C21	1.355232
N7	C18	1.148383
C8	C12	1.509612
C8	C9	1.497788
C8	C10	1.516522
C8	C11	1.511037
C9	H30	1.084255
C9	C10	1.524060
C9	C13	1.466838
C10	H31	1.083833
C10	C14	1.471122
C11	H33	1.091663
C11	H32	1.091300
C11	H34	1.089627
C12	H36	1.087126
C12	H35	1.091491
C12	H37	1.091867
C13	C15	1.327370
C13	H38	1.083328
C16	C17	1.512443
C16	C18	1.467639
C16	H39	1.093361
C17	C19	1.391454
C17	C20	1.385180
C19	H40	1.083400
C19	C21	1.384612
C20	C22	1.387589
C20	H41	1.081876
C21	C23	1.391250
C22	C23	1.375353
C22	H42	1.082212
C24	C26	1.389354
C24	C25	1.385842
C25	H43	1.082699
C25	C27	1.388127
C26	H44	1.083193
C26	C28	1.386866
C27	H45	1.082231
C27	C29	1.387415
C28	H46	1.081681
C28	C29	1.388460
C29	H47	1.081962

Solvation input


CPCM Dielectric	-0.03293972Eh
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	-2149.93672296	Eh
Nuclear Repulsion	3075.07903119	Eh
Electronic Energy	-5225.01575414	Eh
One Electron Energy	-9063.32310641	Eh
Two Electron Energy	3838.30735226	Eh
Potential Energy	-4293.40568069	Eh
Kinetic Energy	2143.46895773	Eh
Virial Ratio	2.00301743
Dispersion correction	-0.027359902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47821	1.80828	-1.66993
y	20.76149	-20.60848	0.15301
z	14.30432	-12.26139	2.04293
μ [Debye]			6.71805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93672296	Eh
Final Single Point Energy	-2149.96408286
CPCM Dielectric	-0.03293972	Eh
Nuclear Repulsion	3075.07903119	Eh
Dispersion correction	-0.027359902	Eh

Report data

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