Cyfluthrin_CONF192_gas

Title:	Cyfluthrin_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454920
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_CONF192_gas
Cl	-2.442769	3.809120	-2.022057
Cl	-5.308144	3.453729	-1.961390
F	4.428148	-2.956194	1.762222
O	0.712311	1.165154	-1.139149
O	0.607368	2.375563	0.742352
O	2.183349	-3.418589	0.329330
N	2.934982	1.129362	-3.605405
C	-2.072814	0.807980	1.126030
C	-2.395662	2.157019	0.579586
C	-1.359386	1.311587	-0.121579
C	-3.033345	-0.332976	0.890888
C	-1.349544	0.721582	2.447526
C	-3.684118	2.433349	-0.093876
C	0.059814	1.702683	-0.085410
C	-3.796786	3.138751	-1.211262
C	2.124085	1.257206	-1.125122
C	2.736917	0.132048	-0.322319
C	2.555362	1.184003	-2.522965
C	2.159288	-1.129804	-0.353551
C	3.888150	0.344894	0.420540
C	2.725190	-2.172926	0.357981
C	4.473615	-0.699301	1.119182
C	3.886343	-1.948307	1.086015
C	1.034309	-3.651128	1.030196
C	0.345277	-4.814447	0.709701
C	0.558677	-2.803331	2.021660
C	-0.822180	-5.125833	1.384493
C	-0.614770	-3.131077	2.688272
C	-1.312722	-4.285590	2.375105
H	-1.984994	2.993977	1.139550
H	-1.670388	0.840863	-1.046827
H	-3.523642	-0.273998	-0.081147
H	-2.507519	-1.287803	0.940567
H	-3.812353	-0.344505	1.655975
H	-0.722612	1.585840	2.649131
H	-2.080182	0.644988	3.254644
H	-0.720352	-0.168510	2.485217
H	-4.595717	2.060475	0.358172
H	2.451134	2.220924	-0.720747
H	1.263390	-1.320259	-0.931346
H	4.338348	1.328437	0.458450
H	5.372516	-0.546166	1.700618
H	0.730945	-5.465867	-0.063285
H	1.091484	-1.899848	2.288427
H	-1.353929	-6.033218	1.130637
H	-0.979275	-2.472217	3.465768
H	-2.225406	-4.532161	2.899929

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	1.714685
Cl2	C15	1.716422
F3	C23	1.329152
O4	C16	1.414841
O4	C14	1.350946
O5	C14	1.199072
O6	C21	1.358709
O6	C24	1.365863
N7	C18	1.148379
C8	C12	1.508952
C8	C9	1.490885
C8	C10	1.522868
C8	C11	1.509865
C9	C13	1.479874
C9	H30	1.087523
C9	C10	1.510052
C10	H31	1.083691
C10	C14	1.472546
C11	H34	1.091945
C11	H33	1.091172
C11	H32	1.090285
C12	H35	1.086568
C12	H36	1.091393
C12	H37	1.090673
C13	H38	1.083695
C13	C15	1.326212
C16	C17	1.511964
C16	H39	1.095095
C16	C18	1.464692
C17	C20	1.386535
C17	C19	1.388129
C19	C21	1.383700
C19	H40	1.082937
C20	C22	1.386078
C20	H41	1.082346
C21	C23	1.388799
C22	H42	1.081453
C22	C23	1.380581
C24	C25	1.389530
C24	C26	1.388520
C25	H43	1.081940
C25	C27	1.383930
C26	C28	1.388801
C26	H44	1.082280
C27	H45	1.081918
C27	C29	1.388507
C28	C29	1.384959
C28	H46	1.082340
C29	H47	1.081309

Total SCF energy

	Value	Units
Total Energy	-2149.91063411	Eh
Nuclear Repulsion	3011.51821061	Eh
Electronic Energy	-5161.42884472	Eh
One Electron Energy	-8935.83282880	Eh
Two Electron Energy	3774.40398407	Eh
Potential Energy	-4293.45056725	Eh
Kinetic Energy	2143.53993314	Eh
Virial Ratio	2.00297205
Dispersion correction	-0.027382682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92731	1.94844	-0.97888
y	-19.72541	19.36975	-0.35566
z	23.59319	-21.94022	1.65298
μ [Debye]			4.96596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91063411	Eh
Final Single Point Energy	-2149.9380168
Nuclear Repulsion	3011.51821061	Eh
Dispersion correction	-0.027382682	Eh

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