Cypermethrin_CONF47_water

Title:	Cypermethrin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456970
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_CONF47_water
Cl	-4.145767	-3.138284	-0.926040
Cl	-3.615311	-5.745612	0.184230
O	1.875558	-1.268315	-0.105871
O	0.034385	-0.127450	-0.666767
O	1.999146	4.453277	-0.149150
N	4.903738	-1.607993	-1.365138
C	-1.081697	-1.533831	1.909879
C	-1.599939	-2.235889	0.689820
C	-0.109965	-1.989615	0.836514
C	-1.416557	-0.071455	2.076397
C	-0.993343	-2.267731	3.225638
C	-2.075571	-3.624240	0.732862
C	0.554284	-1.027470	-0.055501
C	-3.132759	-4.095380	0.084257
C	2.671341	-0.351203	-0.852994
C	2.920682	0.911860	-0.066762
C	3.915837	-1.067556	-1.131903
C	2.374126	2.102223	-0.518753
C	3.630655	0.865673	1.128482
C	2.516941	3.250599	0.248964
C	3.791974	2.026972	1.866087
C	3.228350	3.221041	1.438500
C	0.759506	4.494129	-0.741933
C	-0.292148	3.686172	-0.325038
C	0.581556	5.424461	-1.755452
C	-1.525901	3.811832	-0.947768
C	-0.661876	5.546779	-2.359195
C	-1.718190	4.737310	-1.965009
H	-2.099136	-1.588708	-0.022262
H	0.495563	-2.847536	1.105123
H	-0.598466	0.460994	2.564920
H	-2.297259	0.023645	2.713605
H	-1.640686	0.433375	1.139499
H	-0.285186	-1.764682	3.885675
H	-0.662395	-3.299956	3.121295
H	-1.964318	-2.272994	3.723463
H	-1.518561	-4.332093	1.334924
H	2.208779	-0.119596	-1.817543
H	1.832102	2.125637	-1.455939
H	4.057161	-0.064079	1.484479
H	4.348666	2.004051	2.793056
H	3.340196	4.123721	2.025271
H	-0.164099	2.965430	0.473225
H	1.409147	6.049375	-2.066043
H	-2.343690	3.179745	-0.627485
H	-0.798043	6.274556	-3.148187
H	-2.683848	4.827877	-2.443836

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	1.721313
Cl2	C14	1.722242
O3	C13	1.343990
O3	C15	1.425678
O4	C13	1.205810
O5	C20	1.368591
O5	C23	1.374688
N6	C17	1.149965
C7	C10	1.509438
C7	C11	1.509184
C7	C8	1.500001
C7	C9	1.517931
C8	C12	1.468195
C8	H29	1.084021
C8	C9	1.517298
C9	C13	1.470592
C9	H30	1.083902
C10	H31	1.091526
C10	H33	1.087596
C10	H32	1.091198
C11	H34	1.090960
C11	H35	1.088992
C11	H36	1.091169
C12	H37	1.083418
C12	C14	1.326766
C15	C16	1.508529
C15	C17	1.462779
C15	H38	1.094514
C16	C18	1.385635
C16	C19	1.390972
C18	H39	1.082892
C18	C20	1.388723
C19	H40	1.083088
C19	C21	1.385172
C20	C22	1.386352
C21	H41	1.081528
C21	C22	1.387913
C22	H42	1.082424
C23	C25	1.387229
C23	C24	1.390170
C24	H43	1.083093
C24	C26	1.387707
C25	H44	1.082539
C25	C27	1.387656
C26	H45	1.082079
C26	C28	1.388619
C27	H46	1.081993
C27	C28	1.387956
C28	H47	1.081653

Solvation input


CPCM Dielectric	-0.03630486Eh
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	-2050.67290848	Eh
Nuclear Repulsion	2755.08990185	Eh
Electronic Energy	-4805.76281033	Eh
One Electron Energy	-8285.41081439	Eh
Two Electron Energy	3479.64800406	Eh
Potential Energy	-4095.12958627	Eh
Kinetic Energy	2044.45667779	Eh
Virial Ratio	2.00304053
Dispersion correction	-0.024765517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.91964	-11.72202	-0.80238
y	27.51267	-26.96734	0.54533
z	14.95412	-13.24811	1.70601
μ [Debye]			4.98846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67290848	Eh
Final Single Point Energy	-2050.69767399
CPCM Dielectric	-0.03630486	Eh
Nuclear Repulsion	2755.08990185	Eh
Dispersion correction	-0.024765517	Eh

Report data

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