Cypermethrin_CONF243_water

Title:	Cypermethrin_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456943
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_CONF243_water
Cl	-1.771892	-3.619044	-1.923311
Cl	-3.197402	-5.824889	-0.718058
O	1.503708	-1.189679	-0.155983
O	-0.394529	-0.026452	-0.364864
O	1.554210	4.610151	0.378151
N	4.531006	-1.084788	-1.480334
C	-1.177370	-1.893391	2.072821
C	-1.897017	-2.286777	0.830250
C	-0.395694	-2.128588	0.783427
C	-1.360594	-0.496086	2.611015
C	-0.953650	-2.924841	3.150751
C	-2.486675	-3.632667	0.655988
C	0.184710	-1.006333	0.034675
C	-2.488735	-4.272675	-0.504068
C	2.207520	-0.117904	-0.776529
C	2.386044	1.051102	0.162109
C	3.503556	-0.679407	-1.159666
C	1.886123	2.291564	-0.200994
C	3.016376	0.868461	1.387942
C	2.003899	3.355355	0.684540
C	3.142889	1.944768	2.250895
C	2.631961	3.188596	1.909542
C	0.380315	4.771133	-0.317229
C	0.340418	5.797253	-1.249084
C	-0.742163	3.991022	-0.069062
C	-0.837784	6.048028	-1.937680
C	-1.909697	4.247286	-0.773637
C	-1.965204	5.272850	-1.707688
H	-2.449552	-1.488832	0.340409
H	0.193932	-3.038115	0.770523
H	-0.447527	-0.142381	3.092932
H	-2.149854	-0.499489	3.364697
H	-1.645277	0.226196	1.848857
H	-1.822874	-2.982206	3.808551
H	-0.092617	-2.653148	3.763112
H	-0.771054	-3.921613	2.748650
H	-2.961728	-4.111763	1.504246
H	1.708924	0.202179	-1.696769
H	1.404806	2.418098	-1.162944
H	3.407805	-0.100942	1.670291
H	3.634888	1.815716	3.205338
H	2.721286	4.026177	2.589314
H	1.223111	6.396682	-1.429641
H	-0.716869	3.192104	0.661088
H	-0.868326	6.850769	-2.662073
H	-2.783837	3.639532	-0.582961
H	-2.880760	5.467498	-2.249627

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	1.719113
Cl2	C14	1.719700
O3	C13	1.345259
O3	C15	1.424475
O4	C13	1.206365
O5	C20	1.367702
O5	C23	1.373862
N6	C17	1.150137
C7	C9	1.526064
C7	C8	1.488834
C7	C11	1.508600
C7	C10	1.508537
C8	C9	1.510360
C8	C12	1.479690
C8	H29	1.087178
C9	H30	1.084004
C9	C13	1.468657
C10	H32	1.091320
C10	H33	1.087943
C10	H31	1.091349
C11	H36	1.090221
C11	H34	1.091578
C11	H35	1.090954
C12	C14	1.324894
C12	H37	1.083859
C15	C16	1.509797
C15	C17	1.463485
C15	H38	1.094483
C16	C18	1.385825
C16	C19	1.390447
C18	H39	1.083063
C18	C20	1.389134
C19	H40	1.082903
C19	C21	1.385327
C20	C22	1.386687
C21	H41	1.081517
C21	C22	1.387327
C22	H42	1.082410
C23	C24	1.386675
C23	C25	1.389286
C24	H43	1.082157
C24	C26	1.387520
C25	H44	1.082603
C25	C27	1.387528
C26	H45	1.081698
C26	C28	1.387398
C27	H46	1.081593
C27	C28	1.388277
C28	H47	1.081586

Solvation input


CPCM Dielectric	-0.03554598Eh
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	-2050.67074045	Eh
Nuclear Repulsion	2781.40120435	Eh
Electronic Energy	-4832.07194480	Eh
One Electron Energy	-8338.41149465	Eh
Two Electron Energy	3506.33954985	Eh
Potential Energy	-4095.14203712	Eh
Kinetic Energy	2044.47129667	Eh
Virial Ratio	2.00303230
Dispersion correction	-0.025323156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12166	-3.70417	-1.58251
y	27.04767	-26.78662	0.26105
z	22.00953	-20.08137	1.92816
μ [Debye]			6.37494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67074045	Eh
Final Single Point Energy	-2050.69606361
CPCM Dielectric	-0.03554598	Eh
Nuclear Repulsion	2781.40120435	Eh
Dispersion correction	-0.025323156	Eh

Report data

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