Cypermethrin_CONF11_water

Title:	Cypermethrin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456911
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_CONF11_water
Cl	-2.479055	-0.073310	1.115423
Cl	-4.250777	-0.242486	-1.149027
O	1.812896	-1.783391	0.329756
O	2.491757	-2.116277	-1.769575
O	0.579041	3.007924	-0.912063
N	3.066723	-0.717045	3.181953
C	-0.446367	-3.800717	-0.412501
C	-0.892024	-2.375544	-0.283426
C	0.276049	-2.720279	-1.193481
C	0.191930	-4.447247	0.791513
C	-1.250700	-4.770087	-1.243463
C	-2.116450	-1.841778	-0.889423
C	1.630072	-2.204711	-0.929696
C	-2.841980	-0.858233	-0.370709
C	2.983603	-1.025668	0.588206
C	2.941635	0.335959	-0.071257
C	3.019390	-0.867743	2.042804
C	1.742793	1.038304	-0.128680
C	4.105899	0.867572	-0.603891
C	1.726020	2.287633	-0.732582
C	4.072549	2.122363	-1.195472
C	2.888476	2.837027	-1.260151
C	-0.416101	3.045731	0.033304
C	-1.710355	3.198894	-0.446221
C	-0.163668	3.017601	1.398490
C	-2.758950	3.336870	0.449505
C	-1.227344	3.141882	2.282522
C	-2.524008	3.307630	1.817044
H	-0.609119	-1.913409	0.653921
H	0.066279	-2.732872	-2.257029
H	-0.575101	-4.951412	1.381527
H	0.693340	-3.740186	1.448478
H	0.919043	-5.200421	0.483900
H	-1.639314	-4.328270	-2.159931
H	-2.096026	-5.150643	-0.667955
H	-0.632700	-5.622643	-1.528868
H	-2.442428	-2.250844	-1.838016
H	3.888342	-1.565901	0.290293
H	0.832582	0.615765	0.280399
H	5.029587	0.304892	-0.562839
H	4.974976	2.545806	-1.615016
H	2.857627	3.812759	-1.727600
H	-1.889968	3.220435	-1.513651
H	0.843797	2.909912	1.779434
H	-3.765567	3.460474	0.072308
H	-1.031735	3.118653	3.346619
H	-3.344553	3.408390	2.514631

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	1.719421
Cl2	C14	1.723262
O3	C13	1.340580
O3	C15	1.418272
O4	C13	1.206532
O5	C20	1.366233
O5	C23	1.373119
N6	C17	1.150048
C7	C8	1.498796
C7	C11	1.509015
C7	C9	1.516298
C7	C10	1.508335
C8	H29	1.082693
C8	C12	1.466751
C8	C9	1.520341
C9	H30	1.084111
C9	C13	1.472675
C10	H33	1.091142
C10	H32	1.087635
C10	H31	1.091162
C11	H35	1.091150
C11	H34	1.089099
C11	H36	1.090977
C12	H37	1.083248
C12	C14	1.327712
C15	C17	1.463583
C15	H38	1.095060
C15	C16	1.513500
C16	C18	1.390614
C16	C19	1.386298
C18	C20	1.387733
C18	H39	1.083683
C19	H40	1.082356
C19	C21	1.387653
C20	C22	1.389772
C21	C22	1.384542
C21	H41	1.081525
C22	H42	1.082365
C23	C24	1.388703
C23	C25	1.388613
C24	H43	1.082650
C24	C26	1.385970
C25	C27	1.388656
C25	H44	1.082451
C26	H45	1.082051
C26	C28	1.387882
C27	H46	1.082176
C27	C28	1.387617
C28	H47	1.081700

Solvation input


CPCM Dielectric	-0.03723486Eh
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	-2050.66861462	Eh
Nuclear Repulsion	2945.93611002	Eh
Electronic Energy	-4996.60472464	Eh
One Electron Energy	-8667.56853797	Eh
Two Electron Energy	3670.96381334	Eh
Potential Energy	-4095.13176805	Eh
Kinetic Energy	2044.46315343	Eh
Virial Ratio	2.00303525
Dispersion correction	-0.028580857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.23814	-11.51929	-0.28115
y	-12.55978	11.43695	-1.12283
z	-1.48499	0.59518	-0.88982
μ [Debye]			3.71099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66861462	Eh
Final Single Point Energy	-2050.69719548
CPCM Dielectric	-0.03723486	Eh
Nuclear Repulsion	2945.93611002	Eh
Dispersion correction	-0.028580857	Eh

Report data

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