Cypermethrin_CONF75_water

Title:	Cypermethrin_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456995
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_CONF75_water
Cl	-1.374551	-5.837002	-0.529329
Cl	-3.715772	-5.687997	1.147932
O	0.851899	-0.075003	1.524196
O	1.575576	-1.677527	0.145793
O	1.184991	3.627576	-2.030816
N	2.202053	2.137818	3.572424
C	-1.461144	-1.414396	-0.746875
C	-1.189758	-2.732758	-0.076528
C	-0.767862	-1.451004	0.604162
C	-0.678277	-1.082213	-1.993163
C	-2.860314	-0.850705	-0.759002
C	-2.266541	-3.523862	0.532143
C	0.663680	-1.126966	0.709345
C	-2.422990	-4.833998	0.396734
C	2.173105	0.444742	1.582547
C	2.558338	1.169339	0.313168
C	2.163482	1.386874	2.702084
C	1.659946	2.067628	-0.250413
C	3.796880	0.941674	-0.265950
C	2.025174	2.754659	-1.398449
C	4.143112	1.631950	-1.419656
C	3.266661	2.542123	-1.986103
C	0.287952	4.370703	-1.299927
C	0.662938	5.042829	-0.142800
C	-1.001928	4.475760	-1.797683
C	-0.276440	5.817434	0.521842
C	-1.927451	5.265428	-1.129303
C	-1.572290	5.932873	0.034489
H	-0.380948	-3.302895	-0.519215
H	-1.373682	-1.111610	1.436910
H	0.270243	-1.609755	-2.059663
H	-0.478050	-0.010434	-2.049675
H	-1.263351	-1.354902	-2.872526
H	-3.449247	-1.316056	-1.551204
H	-2.829950	0.222015	-0.955236
H	-3.388526	-0.995539	0.182254
H	-2.994826	-3.005378	1.144200
H	2.903376	-0.337426	1.812136
H	0.689586	2.229813	0.203500
H	4.484265	0.233456	0.178119
H	5.106684	1.462924	-1.880957
H	3.539100	3.084472	-2.882332
H	1.672986	4.967931	0.240414
H	-1.276762	3.949910	-2.703263
H	0.012720	6.338555	1.425094
H	-2.932758	5.349976	-1.520470
H	-2.297648	6.542015	0.556815

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	1.721288
Cl2	C14	1.721888
O3	C13	1.343888
O3	C15	1.420959
O4	C13	1.205099
O5	C20	1.366667
O5	C23	1.375178
N6	C17	1.150172
C7	C8	1.503693
C7	C9	1.518974
C7	C11	1.508500
C7	C10	1.508794
C8	C9	1.511366
C8	C12	1.468260
C8	H29	1.084067
C9	H30	1.084286
C9	C13	1.471522
C10	H32	1.091785
C10	H33	1.090848
C10	H31	1.087388
C11	H35	1.090944
C11	H36	1.089012
C11	H34	1.091319
C12	C14	1.326374
C12	H37	1.083438
C15	C16	1.511545
C15	C17	1.463239
C15	H38	1.094438
C16	C19	1.386072
C16	C18	1.389840
C18	H39	1.083485
C18	C20	1.386863
C19	C21	1.388307
C19	H40	1.082251
C20	C22	1.389892
C21	C22	1.384718
C21	H41	1.081591
C22	H42	1.082401
C23	C24	1.389716
C23	C25	1.386574
C24	C26	1.387153
C24	H43	1.082894
C25	C27	1.388128
C25	H44	1.082648
C26	H45	1.082148
C26	C28	1.389268
C27	C28	1.387816
C27	H46	1.082036
C28	H47	1.081676

Solvation input


CPCM Dielectric	-0.03694627Eh
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	-2050.67276506	Eh
Nuclear Repulsion	2753.96477178	Eh
Electronic Energy	-4804.63753684	Eh
One Electron Energy	-8283.26221014	Eh
Two Electron Energy	3478.62467329	Eh
Potential Energy	-4095.13568346	Eh
Kinetic Energy	2044.46291840	Eh
Virial Ratio	2.00303740
Dispersion correction	-0.024701559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.59736	-4.30692	-0.70957
y	35.70563	-35.08317	0.62245
z	-11.30915	10.39965	-0.90950
μ [Debye]			3.33172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67276506	Eh
Final Single Point Energy	-2050.69746662
CPCM Dielectric	-0.03694627	Eh
Nuclear Repulsion	2753.96477178	Eh
Dispersion correction	-0.024701559	Eh

Report data

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