Cypermethrin_CONF53_water

Title:	Cypermethrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456977
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_CONF53_water
Cl	-2.027701	-5.167770	-1.267212
Cl	-4.047031	-5.198655	0.789725
O	1.251106	-0.296044	1.501828
O	1.517387	-1.624858	-0.276371
O	1.258822	3.634173	-1.745951
N	3.125079	1.447925	3.576852
C	-1.564497	-0.808433	-0.480426
C	-1.386491	-2.277375	-0.211985
C	-0.666524	-1.270855	0.653513
C	-0.969401	-0.255082	-1.751451
C	-2.837135	-0.107624	-0.074342
C	-2.450414	-3.087325	0.394337
C	0.793484	-1.124913	0.546851
C	-2.791755	-4.312230	0.014856
C	2.611703	0.097454	1.399225
C	2.871150	0.975292	0.194630
C	2.883199	0.845969	2.627253
C	1.920812	1.919812	-0.175913
C	4.049037	0.830018	-0.518908
C	2.158649	2.715077	-1.287374
C	4.275710	1.641976	-1.622855
C	3.338149	2.581839	-2.013370
C	0.265499	4.071714	-0.894453
C	-1.050705	3.760326	-1.195422
C	0.587220	4.837604	0.218295
C	-2.062902	4.229120	-0.366743
C	-0.431744	5.294246	1.041048
C	-1.757468	4.991246	0.752525
H	-0.759242	-2.789654	-0.932697
H	-1.067115	-1.098556	1.646096
H	-0.103737	-0.812600	-2.101887
H	-0.672944	0.787434	-1.618879
H	-1.717825	-0.285104	-2.544974
H	-3.611535	-0.259304	-0.827971
H	-2.660605	0.966923	0.007616
H	-3.228390	-0.448326	0.883103
H	-3.002946	-2.660401	1.222744
H	3.278383	-0.770970	1.386067
H	1.002571	2.020293	0.389347
H	4.779202	0.087840	-0.223099
H	5.190827	1.537061	-2.189935
H	3.513178	3.209093	-2.877955
H	-1.283290	3.162673	-2.067741
H	1.621113	5.073765	0.439965
H	-3.092748	3.991122	-0.598581
H	-0.186248	5.891566	1.909571
H	-2.548488	5.352211	1.395981

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	1.720298
Cl2	C14	1.721014
O3	C13	1.344776
O3	C15	1.420068
O4	C13	1.204855
O5	C23	1.379558
O5	C20	1.365547
N6	C17	1.150041
C7	C8	1.503841
C7	C9	1.518554
C7	C11	1.508524
C7	C10	1.508589
C8	C12	1.468189
C8	H29	1.084111
C8	C9	1.510140
C9	H30	1.084150
C9	C13	1.471156
C10	H33	1.091201
C10	H32	1.091926
C10	H31	1.087661
C11	H35	1.092031
C11	H34	1.091173
C11	H36	1.088972
C12	H37	1.083427
C12	C14	1.326994
C15	C17	1.463570
C15	H38	1.094895
C15	C16	1.512931
C16	C19	1.384796
C16	C18	1.390166
C18	H39	1.082951
C18	C20	1.387212
C19	H40	1.082346
C19	C21	1.389012
C20	C22	1.391418
C21	H41	1.081677
C21	C22	1.383786
C22	H42	1.082400
C23	C25	1.388632
C23	C24	1.385618
C24	H43	1.082694
C24	C26	1.389611
C25	C27	1.386987
C25	H44	1.083441
C26	H45	1.082116
C26	C28	1.388123
C27	H46	1.082308
C27	C28	1.390179
C28	H47	1.081686

Solvation input


CPCM Dielectric	-0.03796732Eh
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	-2050.67263236	Eh
Nuclear Repulsion	2806.90770564	Eh
Electronic Energy	-4857.58033800	Eh
One Electron Energy	-8388.96008225	Eh
Two Electron Energy	3531.37974425	Eh
Potential Energy	-4095.12840236	Eh
Kinetic Energy	2044.45577000	Eh
Virial Ratio	2.00304084
Dispersion correction	-0.026885874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.62717	-5.60062	-0.97345
y	35.11219	-34.30540	0.80679
z	-5.09039	4.54968	-0.54071
μ [Debye]			3.49521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67263236	Eh
Final Single Point Energy	-2050.69951824
CPCM Dielectric	-0.03796732	Eh
Nuclear Repulsion	2806.90770564	Eh
Dispersion correction	-0.026885874	Eh

Report data

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