Cyfluthrin_beta_CONF322_gas

Title:	Cyfluthrin_beta_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455414
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_beta_CONF322_gas
Cl	-0.407806	5.157188	1.260671
Cl	-2.610207	7.017350	1.426617
F	-0.253805	-4.587566	-1.951667
O	-0.279504	0.835908	1.236175
O	-0.008653	1.561717	-0.862031
O	2.036574	-3.196315	-2.433901
N	1.630125	-0.717346	3.453612
C	-3.096010	2.192061	-0.453977
C	-2.271651	3.436042	-0.487818
C	-1.871513	2.320185	0.441032
C	-3.073700	1.273740	-1.650849
C	-4.422191	2.213385	0.267603
C	-2.762493	4.716434	0.067602
C	-0.636661	1.565600	0.159449
C	-2.025202	5.522083	0.820206
C	0.851213	-0.000400	1.064727
C	0.536734	-1.227452	0.242491
C	1.272485	-0.385519	2.414027
C	1.427149	-1.648759	-0.732568
C	-0.622266	-1.953666	0.480034
C	1.171647	-2.792567	-1.469004
C	-0.898438	-3.086734	-0.267180
C	-0.001560	-3.497583	-1.232982
C	2.870801	-4.247810	-2.163267
C	3.088131	-4.737990	-0.883346
C	3.534314	-4.798259	-3.251974
C	3.972878	-5.792748	-0.703885
C	4.415113	-5.847246	-3.054348
C	4.638274	-6.353757	-1.780882
H	-1.627858	3.538712	-1.358208
H	-2.086951	2.453466	1.495054
H	-3.867222	1.555799	-2.344725
H	-2.132728	1.308128	-2.194772
H	-3.250357	0.239107	-1.351356
H	-5.216578	2.558751	-0.396861
H	-4.689599	1.210876	0.604600
H	-4.414207	2.863599	1.142891
H	-3.768782	5.037583	-0.174908
H	1.675064	0.551210	0.598896
H	2.331771	-1.089963	-0.938773
H	-1.318572	-1.641497	1.247291
H	-1.800699	-3.659118	-0.099482
H	2.588124	-4.309721	-0.024583
H	3.354246	-4.402668	-4.242749
H	4.140085	-6.171926	0.295557
H	4.928591	-6.274488	-3.905582
H	5.325562	-7.174981	-1.631243

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	1.715555
Cl2	C15	1.716330
F3	C23	1.329736
O4	C16	1.416801
O4	C14	1.348833
O5	C14	1.199096
O6	C24	1.369240
O6	C21	1.357254
N7	C18	1.148369
C8	C12	1.509930
C8	C11	1.508746
C8	C10	1.522120
C8	C9	1.492716
C9	C10	1.505991
C9	C13	1.479466
C9	H30	1.087469
C10	H31	1.084039
C10	C14	1.474295
C11	H33	1.087411
C11	H32	1.091191
C11	H34	1.091499
C12	H35	1.091715
C12	H37	1.090400
C12	H36	1.090916
C13	H38	1.083774
C13	C15	1.326304
C16	C18	1.465059
C16	C17	1.510174
C16	H39	1.095446
C17	C19	1.386030
C17	C20	1.388198
C19	C21	1.384166
C19	H40	1.083104
C20	C22	1.385079
C20	H41	1.082116
C21	C23	1.388945
C22	H42	1.081583
C22	C23	1.380565
C24	C26	1.388714
C24	C25	1.387698
C25	C27	1.388344
C25	H43	1.082079
C26	C28	1.383921
C26	H44	1.081920
C27	C29	1.384704
C27	H45	1.081951
C28	C29	1.388550
C28	H46	1.082033
C29	H47	1.081280

Total SCF energy

	Value	Units
Total Energy	-2149.91139381	Eh
Nuclear Repulsion	2888.98316213	Eh
Electronic Energy	-5038.89455593	Eh
One Electron Energy	-8691.13087486	Eh
Two Electron Energy	3652.23631893	Eh
Potential Energy	-4293.45558531	Eh
Kinetic Energy	2143.54419150	Eh
Virial Ratio	2.00297041
Dispersion correction	-0.024788653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97246	3.71892	-1.25353
y	-25.61406	25.59921	-0.01486
z	-11.62911	10.85468	-0.77442
μ [Debye]			3.74542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91139381	Eh
Final Single Point Energy	-2149.93618246
Nuclear Repulsion	2888.98316213	Eh
Dispersion correction	-0.024788653	Eh

Report data

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