Cyfluthrin_CONF92_water

Title:	Cyfluthrin_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455325
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_CONF92_water
Cl	-5.594559	2.484422	-1.130111
Cl	-5.434503	5.308993	-0.568364
F	4.311531	-2.708478	-1.926177
O	0.507372	1.523676	0.835420
O	-1.048137	0.181107	-0.043505
O	2.718283	-3.942741	-0.222222
N	2.684564	1.370114	3.308050
C	-1.239883	2.640978	-2.040173
C	-2.442367	2.597365	-1.140798
C	-1.054503	2.532645	-0.537809
C	-0.810542	3.946035	-2.664147
C	-0.985626	1.449557	-2.929027
C	-3.249939	3.796775	-0.885527
C	-0.580158	1.284543	0.080956
C	-4.575434	3.845810	-0.864637
C	1.116195	0.401230	1.454699
C	1.945169	-0.424461	0.498166
C	1.984666	0.962988	2.491228
C	1.900747	-1.807877	0.594565
C	2.774190	0.193630	-0.428976
C	2.713151	-2.584035	-0.218764
C	3.566346	-0.579052	-1.263470
C	3.537047	-1.951791	-1.141370
C	2.532315	-4.647207	0.944731
C	1.789760	-5.814474	0.851658
C	3.106558	-4.258998	2.147889
C	1.619094	-6.603059	1.980299
C	2.914814	-5.051206	3.270952
C	2.173267	-6.222711	3.194694
H	-2.981172	1.656783	-1.153952
H	-0.692988	3.435576	-0.059182
H	-0.900771	4.794075	-1.987089
H	0.233602	3.885473	-2.974483
H	-1.408545	4.158289	-3.551980
H	0.084866	1.304787	-3.084923
H	-1.401523	0.523344	-2.539545
H	-1.440209	1.624752	-3.905325
H	-2.726533	4.727173	-0.699941
H	0.374190	-0.228544	1.956212
H	1.236705	-2.277696	1.310023
H	2.816174	1.271921	-0.508110
H	4.218025	-0.117494	-1.993544
H	1.355103	-6.104627	-0.096341
H	3.700029	-3.356360	2.219141
H	1.042388	-7.515570	1.906768
H	3.357982	-4.749160	4.210680
H	2.031584	-6.835831	4.074421

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	1.721183
Cl2	C15	1.722406
F3	C23	1.337282
O4	C16	1.419175
O4	C14	1.345036
O5	C14	1.205017
O6	C24	1.375731
O6	C21	1.358720
N7	C18	1.150133
C8	C10	1.517630
C8	C9	1.502247
C8	C11	1.508924
C8	C12	1.508042
C9	C10	1.514579
C9	C13	1.468305
C9	H30	1.084056
C10	H31	1.084002
C10	C14	1.471609
C11	H32	1.088908
C11	H33	1.090969
C11	H34	1.091287
C12	H36	1.087445
C12	H35	1.091428
C12	H37	1.091099
C13	H38	1.083530
C13	C15	1.326566
C16	C17	1.511264
C16	C18	1.464311
C16	H39	1.094853
C17	C19	1.387482
C17	C20	1.388850
C19	C21	1.387056
C19	H40	1.083311
C20	H41	1.082006
C20	C22	1.385976
C21	C23	1.389150
C22	C23	1.378470
C22	H42	1.082002
C24	C26	1.388543
C24	C25	1.386565
C25	H43	1.082505
C25	C27	1.387380
C26	C28	1.387671
C26	H44	1.082608
C27	C29	1.387994
C27	H45	1.081976
C28	H46	1.081997
C28	C29	1.388572
C29	H47	1.081624

Solvation input


CPCM Dielectric	-0.03899460Eh
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	-2149.92487653	Eh
Nuclear Repulsion	2845.16823825	Eh
Electronic Energy	-4995.09311477	Eh
One Electron Energy	-8603.35005621	Eh
Two Electron Energy	3608.25694143	Eh
Potential Energy	-4293.36881098	Eh
Kinetic Energy	2143.44393445	Eh
Virial Ratio	2.00302361
Dispersion correction	-0.023514216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.28609	-19.24041	0.04569
y	-11.81131	12.29922	0.48791
z	-2.13047	1.39550	-0.73498
μ [Debye]			2.24534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92487653	Eh
Final Single Point Energy	-2149.94839074
CPCM Dielectric	-0.0389946	Eh
Nuclear Repulsion	2845.16823825	Eh
Dispersion correction	-0.023514216	Eh

Report data

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