Cypermethrin_CONF134_water

Title:	Cypermethrin_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456915
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_CONF134_water
Cl	-4.339704	-3.715770	-0.038494
Cl	-3.291445	-6.399205	0.106426
O	1.476599	-1.164564	-0.514776
O	-0.533347	-0.243446	-0.186172
O	1.288788	4.582750	0.597659
N	4.036766	-0.629529	-2.525750
C	-0.623374	-2.406703	2.107255
C	-1.473834	-2.848926	0.952667
C	-0.040866	-2.415841	0.705440
C	-0.984363	-1.109060	2.786556
C	-0.049912	-3.426920	3.060461
C	-1.814309	-4.260414	0.739959
C	0.223995	-1.167713	-0.026429
C	-2.988470	-4.717741	0.325268
C	1.901751	0.026628	-1.168683
C	2.232563	1.126603	-0.187423
C	3.095225	-0.357800	-1.923630
C	1.587608	2.350381	-0.296922
C	3.164072	0.897580	0.818517
C	1.903161	3.363916	0.599961
C	3.453513	1.913302	1.715436
C	2.834487	3.148567	1.606992
C	0.786591	5.132622	-0.556272
C	1.499016	5.137208	-1.748876
C	-0.446045	5.761937	-0.461274
C	0.956711	5.776943	-2.854658
C	-0.968853	6.409363	-1.571506
C	-0.273854	6.415648	-2.772985
H	-2.224916	-2.129506	0.646693
H	0.675407	-3.207414	0.518310
H	-1.645261	-1.316811	3.629436
H	-1.500968	-0.407576	2.136123
H	-0.093449	-0.616664	3.179995
H	0.802728	-3.000819	3.591057
H	0.295494	-4.332556	2.564300
H	-0.794879	-3.713444	3.804405
H	-1.046023	-4.999348	0.932443
H	1.156670	0.369257	-1.893419
H	0.849462	2.500684	-1.074831
H	3.664761	-0.058870	0.903283
H	4.177158	1.748728	2.502236
H	3.067279	3.943727	2.303625
H	2.466316	4.656227	-1.821295
H	-0.985502	5.752207	0.477268
H	1.508800	5.780559	-3.785270
H	-1.927192	6.905763	-1.493775
H	-0.685399	6.917053	-3.638655

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	1.721076
Cl2	C14	1.722500
O3	C15	1.423828
O3	C13	1.344436
O4	C13	1.205551
O5	C23	1.373360
O5	C20	1.364923
N6	C17	1.150167
C7	C11	1.509405
C7	C8	1.500639
C7	C9	1.518053
C7	C10	1.508523
C8	C12	1.467469
C8	H29	1.084117
C8	C9	1.517261
C9	C13	1.470920
C9	H30	1.083814
C10	H31	1.091051
C10	H33	1.091318
C10	H32	1.087209
C11	H35	1.088879
C11	H36	1.091112
C11	H34	1.090912
C12	H37	1.083207
C12	C14	1.326563
C15	C16	1.510713
C15	C17	1.463595
C15	H38	1.094433
C16	C19	1.389991
C16	C18	1.387656
C18	C20	1.389686
C18	H39	1.082863
C19	C21	1.385616
C19	H40	1.082900
C20	C22	1.388472
C21	C22	1.385941
C21	H41	1.081573
C22	H42	1.082483
C23	C24	1.389199
C23	C25	1.387247
C24	H43	1.082708
C24	C26	1.387843
C25	C27	1.387481
C25	H44	1.082575
C26	H45	1.082060
C26	C28	1.388850
C27	H46	1.082067
C27	C28	1.388026
C28	H47	1.081740

Solvation input


CPCM Dielectric	-0.03670738Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67309006	Eh
Nuclear Repulsion	2687.42542102	Eh
Electronic Energy	-4738.09851108	Eh
One Electron Energy	-8150.28911489	Eh
Two Electron Energy	3412.19060381	Eh
Potential Energy	-4095.12288372	Eh
Kinetic Energy	2044.44979366	Eh
Virial Ratio	2.00304400
Dispersion correction	-0.023189444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67412	-17.64927	0.02485
y	27.65918	-27.37744	0.28174
z	12.49853	-11.08801	1.41052
μ [Debye]			3.65662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67309006	Eh
Final Single Point Energy	-2050.6962795
CPCM Dielectric	-0.03670738	Eh
Nuclear Repulsion	2687.42542102	Eh
Dispersion correction	-0.023189444	Eh

Report data

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