Cypermethrin_CONF112_water

Title:	Cypermethrin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456912
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_CONF112_water
Cl	-4.447968	-3.750032	0.674511
Cl	-3.461723	-6.433302	0.289145
O	1.215469	-1.150235	-0.760546
O	-0.704592	-0.301532	0.004933
O	1.387841	4.635512	0.553628
N	3.465320	-0.368666	-3.034684
C	-0.329066	-2.671183	2.065761
C	-1.414712	-2.996730	1.081465
C	-0.060344	-2.540808	0.578680
C	-0.512257	-1.444243	2.924341
C	0.414092	-3.776801	2.774281
C	-1.825737	-4.378320	0.804775
C	0.068964	-1.223348	-0.061809
C	-3.074632	-4.786599	0.618547
C	1.516621	0.105025	-1.357806
C	1.970546	1.131009	-0.345082
C	2.603959	-0.179177	-2.296503
C	1.439715	2.410795	-0.394520
C	2.919704	0.787890	0.610501
C	1.888660	3.364705	0.511642
C	3.336752	1.744547	1.521831
C	2.833963	3.035940	1.472119
C	1.004018	5.280050	-0.597410
C	-0.135570	6.067018	-0.522996
C	1.748038	5.212535	-1.768575
C	-0.534757	6.794437	-1.635554
C	1.327895	5.934117	-2.877075
C	0.188521	6.725790	-2.817805
H	-2.198439	-2.250569	1.017048
H	0.585426	-3.307274	0.165671
H	-1.154195	-0.690976	2.472810
H	0.450441	-0.982047	3.150744
H	-0.970585	-1.734876	3.871837
H	0.630401	-4.630118	2.133180
H	-0.162520	-4.134080	3.629307
H	1.367314	-3.402524	3.150806
H	-1.051349	-5.133278	0.737411
H	0.668291	0.484546	-1.937888
H	0.685710	2.652578	-1.133436
H	3.335075	-0.211040	0.646483
H	4.073173	1.489022	2.271278
H	3.169083	3.785736	2.177291
H	-0.699737	6.114636	0.399206
H	2.646088	4.610768	-1.824164
H	-1.421445	7.411443	-1.576220
H	1.903295	5.879342	-3.791692
H	-0.130615	7.287705	-3.685224

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	1.721527
Cl2	C14	1.723362
O3	C15	1.422354
O3	C13	1.344638
O4	C13	1.205234
O5	C23	1.373913
O5	C20	1.366577
N6	C17	1.150113
C7	C11	1.508866
C7	C8	1.501148
C7	C9	1.516779
C7	C10	1.508675
C8	C12	1.467750
C8	H29	1.084036
C8	C9	1.514916
C9	H30	1.084004
C9	C13	1.470594
C10	H33	1.091916
C10	H32	1.091637
C10	H31	1.087831
C11	H35	1.091421
C11	H36	1.091094
C11	H34	1.089013
C12	C14	1.327069
C12	H37	1.083594
C15	C16	1.511390
C15	C17	1.464318
C15	H38	1.095534
C16	C19	1.389881
C16	C18	1.386390
C18	C20	1.390189
C18	H39	1.083042
C19	C21	1.385512
C19	H40	1.082446
C20	C22	1.387155
C21	C22	1.386710
C21	H41	1.081332
C22	H42	1.082482
C23	C25	1.389155
C23	C24	1.386909
C24	C26	1.387903
C24	H43	1.082131
C25	H44	1.082454
C25	C27	1.387794
C26	H45	1.081865
C26	C28	1.387646
C27	H46	1.081947
C27	C28	1.388680
C28	H47	1.081671

Solvation input


CPCM Dielectric	-0.03739172Eh
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	-2050.67289966	Eh
Nuclear Repulsion	2680.53684631	Eh
Electronic Energy	-4731.20974597	Eh
One Electron Energy	-8136.46413595	Eh
Two Electron Energy	3405.25438997	Eh
Potential Energy	-4095.12398883	Eh
Kinetic Energy	2044.45108917	Eh
Virial Ratio	2.00304327
Dispersion correction	-0.023371228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84748	-21.47854	0.36894
y	26.37023	-26.32187	0.04836
z	9.68619	-8.40583	1.28036
μ [Debye]			3.38907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67289966	Eh
Final Single Point Energy	-2050.69627089
CPCM Dielectric	-0.03739172	Eh
Nuclear Repulsion	2680.53684631	Eh
Dispersion correction	-0.023371228	Eh

Report data

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