Cypermethrin_CONF31_water

Title:	Cypermethrin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456952
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_CONF31_water
Cl	-2.198073	-5.310188	-0.068905
Cl	-3.950917	-4.652209	2.125442
O	1.399622	-0.302796	1.195252
O	1.408624	-1.451828	-0.724497
O	1.722274	4.306526	-0.913826
N	3.657520	0.408799	3.493994
C	-1.670304	-0.920587	-0.679876
C	-1.452353	-2.246986	-0.014357
C	-0.652930	-1.034204	0.436830
C	-1.235461	-0.790121	-2.119430
C	-2.895485	-0.101541	-0.352944
C	-2.422390	-2.813039	0.929306
C	0.796074	-0.980505	0.199393
C	-2.793641	-4.085349	0.983452
C	2.790387	-0.072936	1.074728
C	3.118456	1.108924	0.187270
C	3.256712	0.188367	2.438445
C	2.205287	2.141211	0.023822
C	4.372630	1.169230	-0.405940
C	2.559909	3.235172	-0.755350
C	4.715923	2.278530	-1.163436
C	3.811583	3.312971	-1.348362
C	0.382401	4.093225	-1.139108
C	-0.060553	3.161238	-2.069373
C	-0.516272	4.891782	-0.447610
C	-1.422354	3.038902	-2.305677
C	-1.875517	4.761194	-0.698209
C	-2.334222	3.834233	-1.623773
H	-0.897466	-2.961652	-0.611835
H	-0.965154	-0.596274	1.377552
H	-2.105569	-0.918072	-2.765098
H	-0.500661	-1.534249	-2.415821
H	-0.820518	0.198742	-2.318740
H	-3.759149	-0.465386	-0.911626
H	-2.732108	0.939899	-0.635296
H	-3.148339	-0.114684	0.706078
H	-2.877658	-2.142164	1.648097
H	3.318105	-0.964925	0.719981
H	1.233406	2.106203	0.500213
H	5.076148	0.357092	-0.273370
H	5.691581	2.333741	-1.626944
H	4.073324	4.176013	-1.946637
H	0.643525	2.543885	-2.613403
H	-0.155152	5.612528	0.274899
H	-1.770343	2.317474	-3.033246
H	-2.576836	5.385470	-0.160279
H	-3.393922	3.733142	-1.816141

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	1.721159
Cl2	C14	1.721848
O3	C13	1.347329
O3	C15	1.414775
O4	C13	1.204548
O5	C20	1.369141
O5	C23	1.375321
N6	C17	1.150400
C7	C8	1.499917
C7	C10	1.509445
C7	C9	1.514923
C7	C11	1.509566
C8	C9	1.521015
C8	C12	1.466931
C8	H29	1.084263
C9	H30	1.083616
C9	C13	1.469310
C10	H31	1.091030
C10	H33	1.090758
C10	H32	1.086971
C11	H34	1.091066
C11	H35	1.091335
C11	H36	1.088869
C12	C14	1.326473
C12	H37	1.083514
C15	C17	1.464740
C15	H38	1.095434
C15	C16	1.513937
C16	C19	1.388700
C16	C18	1.387879
C18	H39	1.082925
C18	C20	1.389106
C19	H40	1.082627
C19	C21	1.386433
C20	C22	1.387229
C21	C22	1.386397
C21	H41	1.081571
C22	H42	1.082258
C23	C25	1.386894
C23	C24	1.389317
C24	H43	1.082968
C24	C26	1.387555
C25	H44	1.082544
C25	C27	1.388308
C26	H45	1.082087
C26	C28	1.388902
C27	H46	1.082099
C27	C28	1.387925
C28	H47	1.081753

Solvation input


CPCM Dielectric	-0.03733655Eh
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	-2050.67208873	Eh
Nuclear Repulsion	2788.81771585	Eh
Electronic Energy	-4839.48980458	Eh
One Electron Energy	-8352.38851225	Eh
Two Electron Energy	3512.89870767	Eh
Potential Energy	-4095.12538903	Eh
Kinetic Energy	2044.45330030	Eh
Virial Ratio	2.00304179
Dispersion correction	-0.026230411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86948	-4.05168	-1.18220
y	32.04187	-31.22169	0.82018
z	-17.39004	15.87772	-1.51231
μ [Debye]			5.30584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67208873	Eh
Final Single Point Energy	-2050.69831914
CPCM Dielectric	-0.03733655	Eh
Nuclear Repulsion	2788.81771585	Eh
Dispersion correction	-0.026230411	Eh

Report data

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