Cypermethrin_zeta_CONF18_gas

Title:	Cypermethrin_zeta_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457927
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF18_gas
Cl	-2.508722	-0.150386	-0.407003
Cl	-4.419861	0.800330	1.531327
O	1.667035	1.660044	-0.455117
O	2.499943	2.232937	1.539052
O	0.699860	-3.180665	0.868016
N	2.885461	0.619571	-3.338489
C	-0.401714	3.886338	0.133755
C	-0.965211	2.500490	0.214911
C	0.273246	2.858227	1.019573
C	0.217715	4.323570	-1.172656
C	-1.083756	5.021394	0.861260
C	-2.219211	2.182133	0.909426
C	1.590948	2.240029	0.760190
C	-2.943300	1.089130	0.698493
C	2.851950	0.943008	-0.744518
C	2.895714	-0.408012	-0.066589
C	2.857979	0.772111	-2.200349
C	1.731742	-1.152303	0.069270
C	4.110760	-0.904764	0.377601
C	1.798027	-2.412801	0.648476
C	4.162651	-2.163495	0.955662
C	3.013589	-2.922443	1.088692
C	-0.330421	-3.235512	-0.026207
C	-1.592838	-3.465768	0.502243
C	-0.149677	-3.133899	-1.400017
C	-2.678366	-3.594808	-0.347753
C	-1.249399	-3.249410	-2.237546
C	-2.515530	-3.479727	-1.720534
H	-0.771006	1.889315	-0.657789
H	0.129707	3.020483	2.081733
H	1.010644	5.053644	-1.000865
H	-0.541961	4.803195	-1.791692
H	0.634080	3.502277	-1.750330
H	-0.389018	5.850926	0.998858
H	-1.445381	4.742237	1.850515
H	-1.934258	5.390819	0.285964
H	-2.595525	2.877394	1.649266
H	3.737886	1.522700	-0.463889
H	0.779859	-0.756559	-0.263752
H	5.011485	-0.312395	0.280601
H	5.106654	-2.557408	1.306946
H	3.045279	-3.905545	1.539049
H	-1.715268	-3.541986	1.574496
H	0.833264	-2.970370	-1.822278
H	-3.660538	-3.771677	0.069670
H	-1.106405	-3.165556	-3.306743
H	-3.366447	-3.570398	-2.381617

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	C14	1.716793
Cl2	C14	1.719666
O3	C15	1.414891
O3	C13	1.348756
O4	C13	1.197058
O5	C20	1.357860
O5	C23	1.365328
N6	C17	1.148645
C7	C8	1.498229
C7	C11	1.510893
C7	C9	1.515670
C7	C10	1.510488
C8	H29	1.082985
C8	C12	1.468407
C8	C9	1.519616
C9	H30	1.084027
C9	C13	1.478441
C10	H31	1.091447
C10	H33	1.087009
C10	H32	1.091033
C11	H35	1.089645
C11	H34	1.090742
C11	H36	1.091235
C12	C14	1.327951
C12	H37	1.082757
C15	H38	1.095298
C15	C17	1.465840
C15	C16	1.512203
C16	C18	1.388257
C16	C19	1.385786
C18	C20	1.388787
C18	H39	1.083327
C19	H40	1.082412
C19	C21	1.386092
C20	C22	1.389646
C21	H41	1.081531
C21	C22	1.383489
C22	H42	1.081811
C23	C24	1.387795
C23	C25	1.389369
C24	H43	1.081908
C24	C26	1.384744
C25	C27	1.387150
C25	H44	1.082229
C26	H45	1.081752
C26	C28	1.387187
C27	H46	1.081971
C27	C28	1.386880
C28	H47	1.081347

Total SCF energy

	Value	Units
Total Energy	-2050.65734417	Eh
Nuclear Repulsion	2918.05569390	Eh
Electronic Energy	-4968.71303806	Eh
One Electron Energy	-8611.52080957	Eh
Two Electron Energy	3642.80777150	Eh
Potential Energy	-4095.19584139	Eh
Kinetic Energy	2044.53849723	Eh
Virial Ratio	2.00299278
Dispersion correction	-0.027538771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.41650	-12.72876	-0.31226
y	12.16636	-11.51517	0.65118
z	-3.27566	3.91927	0.64361
μ [Debye]			2.45882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65734417	Eh
Final Single Point Energy	-2050.68488294
Nuclear Repulsion	2918.0556939	Eh
Dispersion correction	-0.027538771	Eh

Report data

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