Cypermethrin_CONF52_water

Title:	Cypermethrin_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456976
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_CONF52_water
Cl	-4.335916	-2.843356	-0.634124
Cl	-3.799620	-5.655043	-0.281212
O	1.893218	-1.284759	-0.382316
O	-0.011616	-0.120520	-0.541685
O	1.832273	4.462606	0.302353
N	4.892903	-1.209910	-1.752619
C	-0.726280	-2.053417	1.873570
C	-1.487110	-2.425379	0.633906
C	0.015261	-2.248537	0.562608
C	-0.944323	-0.670197	2.434818
C	-0.455756	-3.089251	2.937166
C	-2.040673	-3.770199	0.437925
C	0.577818	-1.105166	-0.172270
C	-3.227843	-4.041993	-0.087820
C	2.596749	-0.212540	-1.004670
C	2.794115	0.943443	-0.054038
C	3.876982	-0.787661	-1.417267
C	2.241241	2.175193	-0.369278
C	3.469220	0.751048	1.145661
C	2.335202	3.215101	0.546433
C	3.576263	1.805958	2.037600
C	3.000590	3.034559	1.750650
C	0.674074	4.637462	-0.413552
C	0.599170	5.785322	-1.190982
C	-0.404197	3.764274	-0.332519
C	-0.563747	6.059716	-1.895372
C	-1.555249	4.045086	-1.055812
C	-1.643268	5.188835	-1.837704
H	-2.061401	-1.613327	0.202959
H	0.608904	-3.153986	0.510511
H	-0.036821	-0.297217	2.912721
H	-1.724776	-0.709016	3.196098
H	-1.258553	0.054220	1.686904
H	-1.326108	-3.207598	3.584647
H	0.381451	-2.772793	3.561060
H	-0.204713	-4.066480	2.527535
H	-1.436077	-4.616299	0.741863
H	2.083994	0.121037	-1.912359
H	1.732451	2.307648	-1.315739
H	3.907287	-0.209461	1.387476
H	4.100639	1.670692	2.973794
H	3.069611	3.852443	2.456364
H	1.444201	6.460624	-1.238454
H	-0.360547	2.873395	0.280976
H	-0.618925	6.957438	-2.497038
H	-2.391945	3.361189	-0.998437
H	-2.545802	5.400418	-2.395151

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	1.721338
Cl2	C14	1.722283
O3	C13	1.344117
O3	C15	1.425459
O4	C13	1.205582
O5	C20	1.367034
O5	C23	1.372778
N6	C17	1.150152
C7	C8	1.501328
C7	C11	1.509096
C7	C10	1.508589
C7	C9	1.518742
C8	H29	1.083953
C8	C12	1.467440
C8	C9	1.514422
C9	C13	1.470991
C9	H30	1.083958
C10	H32	1.090945
C10	H33	1.087610
C10	H31	1.091359
C11	H36	1.088943
C11	H34	1.091215
C11	H35	1.091011
C12	C14	1.326519
C12	H37	1.083420
C15	C16	1.509620
C15	C17	1.462873
C15	H38	1.094573
C16	C18	1.386454
C16	C19	1.389986
C18	H39	1.082682
C18	C20	1.388799
C19	H40	1.083030
C19	C21	1.385586
C20	C22	1.387615
C21	H41	1.081539
C21	C22	1.386795
C22	H42	1.082465
C23	C24	1.388377
C23	C25	1.389853
C24	H43	1.082757
C24	C26	1.387023
C25	H44	1.082565
C25	C27	1.388139
C26	H45	1.082105
C26	C28	1.388209
C27	H46	1.082159
C27	C28	1.388259
C28	H47	1.081703

Solvation input


CPCM Dielectric	-0.03595791Eh
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	-2050.67244836	Eh
Nuclear Repulsion	2743.86962164	Eh
Electronic Energy	-4794.54207000	Eh
One Electron Energy	-8262.98829584	Eh
Two Electron Energy	3468.44622584	Eh
Potential Energy	-4095.12608300	Eh
Kinetic Energy	2044.45363463	Eh
Virial Ratio	2.00304180
Dispersion correction	-0.024408724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31870	-14.92169	-0.60299
y	23.25721	-23.14423	0.11298
z	15.78859	-14.22417	1.56442
μ [Debye]			4.27126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67244836	Eh
Final Single Point Energy	-2050.69685709
CPCM Dielectric	-0.03595791	Eh
Nuclear Repulsion	2743.86962164	Eh
Dispersion correction	-0.024408724	Eh

Report data

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