Cypermethrin_CONF265_water

Title:	Cypermethrin_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456948
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_CONF265_water
Cl	-0.428500	-5.044299	0.329734
Cl	-3.132015	-5.927714	0.828583
O	1.478168	-1.043276	1.119183
O	1.068569	-1.413618	-1.045447
O	0.524757	3.812366	0.371144
N	4.078675	-0.239677	2.990587
C	-1.868268	-0.926546	0.129677
C	-1.673715	-2.314704	-0.381732
C	-0.662470	-1.749388	0.578700
C	-1.694570	0.236604	-0.814630
C	-2.903748	-0.680426	1.198171
C	-2.548736	-3.428457	0.047846
C	0.683109	-1.410231	0.096446
C	-2.097803	-4.633721	0.362817
C	2.737513	-0.495252	0.763137
C	2.610149	0.861762	0.105242
C	3.471105	-0.364542	2.022357
C	1.612723	1.736349	0.516731
C	3.493683	1.224126	-0.899541
C	1.504080	2.975071	-0.092598
C	3.384077	2.478202	-1.484742
C	2.393239	3.361561	-1.088284
C	-0.247764	4.513648	-0.521666
C	-0.670832	3.968750	-1.728306
C	-0.643547	5.787511	-0.139858
C	-1.488803	4.722761	-2.558267
C	-1.471111	6.523697	-0.975171
C	-1.892233	5.999059	-2.189597
H	-1.333194	-2.386931	-1.411808
H	-0.704748	-2.087502	1.607985
H	-0.989196	0.038814	-1.619359
H	-1.358629	1.125018	-0.276790
H	-2.653731	0.476558	-1.276639
H	-3.883283	-0.510147	0.747687
H	-2.648031	0.207035	1.778755
H	-2.994557	-1.515776	1.892819
H	-3.619446	-3.261958	0.081708
H	3.304322	-1.176364	0.119959
H	0.912808	1.467761	1.298649
H	4.261119	0.533911	-1.225445
H	4.075769	2.769988	-2.263305
H	2.315995	4.336606	-1.552120
H	-0.375866	2.969592	-2.024546
H	-0.308568	6.196080	0.805146
H	-1.816357	4.300899	-3.499375
H	-1.779348	7.516507	-0.674802
H	-2.531150	6.578261	-2.842565

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	1.719372
Cl2	C14	1.720741
O3	C15	1.418820
O3	C13	1.346390
O4	C13	1.205201
O5	C23	1.373206
O5	C20	1.369377
N6	C17	1.149870
C7	C9	1.527298
C7	C8	1.492103
C7	C11	1.508136
C7	C10	1.508246
C8	C9	1.504868
C8	H29	1.087303
C8	C12	1.480083
C9	C13	1.469074
C9	H30	1.084221
C10	H31	1.088238
C10	H33	1.091339
C10	H32	1.091516
C11	H36	1.090226
C11	H34	1.091522
C11	H35	1.090897
C12	C14	1.324843
C12	H37	1.084107
C15	H38	1.094926
C15	C17	1.463174
C15	C16	1.513451
C16	C19	1.386192
C16	C18	1.388915
C18	H39	1.083243
C18	C20	1.384744
C19	H40	1.082390
C19	C21	1.388229
C20	C22	1.389737
C21	C22	1.385374
C21	H41	1.081544
C22	H42	1.082508
C23	C25	1.387497
C23	C24	1.389921
C24	C26	1.387964
C24	H43	1.083088
C25	H44	1.082669
C25	C27	1.387292
C26	H45	1.082101
C26	C28	1.388384
C27	H46	1.082083
C27	C28	1.388315
C28	H47	1.081692

Solvation input


CPCM Dielectric	-0.03660436Eh
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	-2050.67040954	Eh
Nuclear Repulsion	2789.39267807	Eh
Electronic Energy	-4840.06308761	Eh
One Electron Energy	-8354.13022222	Eh
Two Electron Energy	3514.06713461	Eh
Potential Energy	-4095.14011508	Eh
Kinetic Energy	2044.46970554	Eh
Virial Ratio	2.00303292
Dispersion correction	-0.026630760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24320	4.54594	-1.69727
y	40.68888	-39.48658	1.20230
z	-11.04214	9.36357	-1.67857
μ [Debye]			6.79371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67040954	Eh
Final Single Point Energy	-2050.6970403
CPCM Dielectric	-0.03660436	Eh
Nuclear Repulsion	2789.39267807	Eh
Dispersion correction	-0.026630760	Eh

Report data

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