Cypermethrin_CONF72_water

Title:	Cypermethrin_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456992
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_CONF72_water
Cl	-4.492742	-3.263246	0.241748
Cl	-3.703677	-6.023483	-0.038808
O	1.688753	-1.234774	-0.668290
O	-0.287326	-0.217347	-0.436445
O	1.896779	4.615580	0.405743
N	4.559470	-0.665830	-2.189629
C	-0.461866	-2.437498	1.829941
C	-1.422480	-2.726372	0.710048
C	0.028701	-2.446915	0.393480
C	-0.619794	-1.133718	2.572572
C	0.034401	-3.560910	2.706261
C	-1.931847	-4.082330	0.466481
C	0.405704	-1.189232	-0.270462
C	-3.202041	-4.401723	0.255128
C	2.230847	-0.028001	-1.187871
C	2.414625	1.024416	-0.117067
C	3.529410	-0.404983	-1.748288
C	2.033427	2.331007	-0.383505
C	2.966964	0.676398	1.109427
C	2.202726	3.299131	0.598582
C	3.130026	1.655741	2.077015
C	2.747307	2.964762	1.831299
C	0.909064	4.988047	-0.475185
C	1.195771	6.032931	-1.340161
C	-0.349513	4.399974	-0.457195
C	0.206553	6.500266	-2.194429
C	-1.324565	4.869106	-1.325662
C	-1.053549	5.918786	-2.194409
H	-2.107989	-1.917364	0.484119
H	0.644703	-3.299179	0.129479
H	0.350466	-0.753401	2.898195
H	-1.225903	-1.297392	3.464863
H	-1.109037	-0.358795	1.986443
H	-0.698510	-3.789204	3.481814
H	0.960793	-3.266773	3.201863
H	0.236278	-4.477384	2.153533
H	-1.216149	-4.895892	0.452303
H	1.619358	0.361457	-2.008443
H	1.611999	2.581060	-1.349428
H	3.268923	-0.342679	1.314453
H	3.556833	1.398506	3.036980
H	2.872950	3.726890	2.589615
H	2.181094	6.481274	-1.338497
H	-0.573145	3.589192	0.224888
H	0.427656	7.319599	-2.865670
H	-2.305710	4.412915	-1.314677
H	-1.821169	6.282245	-2.864403

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	1.721110
Cl2	C14	1.722830
O3	C13	1.344082
O3	C15	1.421313
O4	C13	1.205156
O5	C20	1.365221
O5	C23	1.374899
N6	C17	1.150585
C7	C11	1.508732
C7	C8	1.503459
C7	C9	1.517948
C7	C10	1.508736
C8	H29	1.084187
C8	C12	1.468810
C8	C9	1.511370
C9	C13	1.471298
C9	H30	1.084209
C10	H31	1.091822
C10	H33	1.087847
C10	H32	1.091027
C11	H36	1.089122
C11	H34	1.091219
C11	H35	1.091027
C12	C14	1.326678
C12	H37	1.083655
C15	C17	1.463711
C15	H38	1.094959
C15	C16	1.512606
C16	C19	1.389418
C16	C18	1.386896
C18	C20	1.389396
C18	H39	1.083114
C19	H40	1.082466
C19	C21	1.386336
C20	C22	1.388511
C21	H41	1.081604
C21	C22	1.385780
C22	H42	1.082436
C23	C24	1.386422
C23	C25	1.389305
C24	H43	1.082532
C24	C26	1.388066
C25	H44	1.082874
C25	C27	1.387460
C26	C28	1.387795
C26	H45	1.082016
C27	C28	1.389244
C27	H46	1.082070
C28	H47	1.081774

Solvation input


CPCM Dielectric	-0.03734550Eh
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	-2050.67251513	Eh
Nuclear Repulsion	2715.17612961	Eh
Electronic Energy	-4765.84864474	Eh
One Electron Energy	-8205.62618637	Eh
Two Electron Energy	3439.77754163	Eh
Potential Energy	-4095.12235550	Eh
Kinetic Energy	2044.44984037	Eh
Virial Ratio	2.00304369
Dispersion correction	-0.024201070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44696	-17.89513	-0.44818
y	23.86005	-23.87410	-0.01405
z	12.04694	-10.77639	1.27055
μ [Debye]			3.42470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67251513	Eh
Final Single Point Energy	-2050.6967162
CPCM Dielectric	-0.0373455	Eh
Nuclear Repulsion	2715.17612961	Eh
Dispersion correction	-0.024201070	Eh

Report data

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