Cypermethrin_CONF135_water

Title:	Cypermethrin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456916
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_CONF135_water
Cl	-4.288212	-3.808853	-0.169225
Cl	-3.164988	-6.454451	0.074481
O	1.494537	-1.142472	-0.436912
O	-0.531248	-0.224818	-0.205710
O	1.296498	4.595115	0.602108
N	4.062816	-0.686714	-2.460943
C	-0.730493	-2.339657	2.121015
C	-1.494946	-2.832897	0.927421
C	-0.059192	-2.370064	0.759963
C	-1.166213	-1.035682	2.741762
C	-0.195514	-3.320517	3.135915
C	-1.783924	-4.258363	0.729151
C	0.225128	-1.139145	0.006772
C	-2.923874	-4.760490	0.272778
C	1.935994	0.026513	-1.119709
C	2.277610	1.144961	-0.163969
C	3.124153	-0.390034	-1.866153
C	1.608135	2.355902	-0.270445
C	3.241664	0.946200	0.817750
C	1.932041	3.387191	0.602846
C	3.540430	1.979570	1.690950
C	2.897191	3.202518	1.583724
C	0.755917	5.123998	-0.544136
C	1.432499	5.119963	-1.757437
C	-0.479580	5.742875	-0.420849
C	0.851367	5.740250	-2.854541
C	-1.041244	6.371093	-1.522931
C	-0.382209	6.368610	-2.744529
H	-2.242950	-2.141900	0.554853
H	0.683087	-3.150524	0.639843
H	-0.315267	-0.512571	3.181201
H	-1.877112	-1.239988	3.543766
H	-1.653965	-0.362709	2.041088
H	0.204431	-4.228456	2.687482
H	-0.980478	-3.608041	3.837148
H	0.609214	-2.858484	3.709436
H	-1.002902	-4.969499	0.969874
H	1.195840	0.361193	-1.852949
H	0.845735	2.483312	-1.028764
H	3.760939	-0.000463	0.901639
H	4.290039	1.838828	2.457832
H	3.137382	4.011784	2.261358
H	2.402214	4.647980	-1.853118
H	-0.991109	5.740059	0.533264
H	1.375923	5.736967	-3.800956
H	-2.001665	6.859422	-1.422969
H	-0.823834	6.855059	-3.603865

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	1.721162
Cl2	C14	1.722487
O3	C13	1.344718
O3	C15	1.423946
O4	C13	1.205507
O5	C23	1.373252
O5	C20	1.364916
N6	C17	1.150166
C7	C8	1.500780
C7	C11	1.509407
C7	C9	1.517904
C7	C10	1.508486
C8	H29	1.084340
C8	C9	1.517777
C8	C12	1.467914
C9	C13	1.470815
C9	H30	1.083755
C10	H31	1.091266
C10	H33	1.087078
C10	H32	1.091022
C11	H34	1.088761
C11	H35	1.091131
C11	H36	1.090866
C12	C14	1.326610
C12	H37	1.083355
C15	C16	1.510320
C15	C17	1.463698
C15	H38	1.094294
C16	C19	1.390208
C16	C18	1.387772
C18	C20	1.389644
C18	H39	1.082836
C19	C21	1.385494
C19	H40	1.082984
C20	C22	1.388431
C21	C22	1.385949
C21	H41	1.081587
C22	H42	1.082493
C23	C24	1.389201
C23	C25	1.387322
C24	H43	1.082714
C24	C26	1.387843
C25	C27	1.387339
C25	H44	1.082590
C26	H45	1.082068
C26	C28	1.388758
C27	H46	1.082066
C27	C28	1.388033
C28	H47	1.081723

Solvation input


CPCM Dielectric	-0.03642210Eh
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	-2050.67308244	Eh
Nuclear Repulsion	2685.46115960	Eh
Electronic Energy	-4736.13424204	Eh
One Electron Energy	-8146.35024387	Eh
Two Electron Energy	3410.21600182	Eh
Potential Energy	-4095.12112554	Eh
Kinetic Energy	2044.44804310	Eh
Virial Ratio	2.00304485
Dispersion correction	-0.023063839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32368	-16.35683	-0.03314
y	28.51622	-28.15322	0.36300
z	12.98529	-11.52671	1.45858
μ [Debye]			3.82143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67308244	Eh
Final Single Point Energy	-2050.69614628
CPCM Dielectric	-0.0364221	Eh
Nuclear Repulsion	2685.4611596	Eh
Dispersion correction	-0.023063839	Eh

Report data

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