Cypermethrin_beta_CONF326_gas

Title:	Cypermethrin_beta_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457106
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_beta_CONF326_gas
Cl	-4.539219	-0.694894	-0.752423
Cl	-4.563598	-1.593714	-3.491975
O	1.769802	-1.750187	-0.074533
O	0.107365	-1.027121	1.245303
O	1.817365	3.798819	-0.116772
N	4.852608	-2.438242	0.935984
C	-1.267607	-3.592898	-0.005457
C	-1.860462	-2.318796	-0.532354
C	-0.360624	-2.515499	-0.568578
C	-1.338273	-3.839427	1.481470
C	-1.368938	-4.860431	-0.819752
C	-2.613629	-2.264017	-1.791783
C	0.483727	-1.678210	0.309223
C	-3.750149	-1.603672	-1.977845
C	2.714114	-0.965047	0.651855
C	2.994794	0.326359	-0.074382
C	3.910475	-1.796252	0.797732
C	2.279880	1.460205	0.296047
C	3.898345	0.371228	-1.125772
C	2.483994	2.650057	-0.391113
C	4.087068	1.563981	-1.806747
C	3.390037	2.702086	-1.445028
C	1.146984	3.941016	1.069148
C	-0.227351	4.108852	1.030994
C	1.834716	3.972780	2.274693
C	-0.920793	4.316949	2.214325
C	1.129780	4.173261	3.450850
C	-0.247392	4.345875	3.425829
H	-2.195700	-1.631052	0.235323
H	0.087302	-2.749490	-1.527817
H	-2.266157	-4.362211	1.719975
H	-1.315943	-2.923256	2.066656
H	-0.509615	-4.471079	1.808163
H	-2.341492	-5.333097	-0.672744
H	-0.601759	-5.570705	-0.507833
H	-1.239867	-4.696379	-1.888955
H	-2.221356	-2.796554	-2.649219
H	2.335869	-0.751336	1.655586
H	1.562998	1.404208	1.105562
H	4.460553	-0.509153	-1.408894
H	4.792738	1.610180	-2.625219
H	3.539498	3.635767	-1.971047
H	-0.744266	4.083482	0.080750
H	2.910320	3.849418	2.290931
H	-1.993918	4.451278	2.186039
H	1.662808	4.200441	4.391981
H	-0.791464	4.505614	4.346930

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	1.717605
Cl2	C14	1.718833
O3	C15	1.426818
O3	C13	1.344038
O4	C13	1.200754
O5	C23	1.369685
O5	C20	1.356212
N6	C17	1.148425
C7	C8	1.500811
C7	C10	1.508881
C7	C11	1.509962
C7	C9	1.516744
C8	H29	1.083838
C8	C12	1.468476
C8	C9	1.513115
C9	H30	1.084218
C9	C13	1.478011
C10	H32	1.087341
C10	H31	1.091401
C10	H33	1.091965
C11	H35	1.091030
C11	H36	1.089389
C11	H34	1.091277
C12	C14	1.327536
C12	H37	1.082899
C15	H38	1.093717
C15	C17	1.464057
C15	C16	1.507956
C16	C18	1.390657
C16	C19	1.387025
C18	C20	1.389100
C18	H39	1.082760
C19	H40	1.082269
C19	C21	1.386363
C20	C22	1.390812
C21	H41	1.081666
C21	C22	1.382742
C22	H42	1.082033
C23	C25	1.388281
C23	C24	1.385071
C24	C26	1.387241
C24	H43	1.082039
C25	H44	1.082777
C25	C27	1.385811
C26	H45	1.081870
C26	C28	1.386379
C27	H46	1.081936
C27	C28	1.388173
C28	H47	1.081646

Total SCF energy

	Value	Units
Total Energy	-2050.66206745	Eh
Nuclear Repulsion	2735.77350082	Eh
Electronic Energy	-4786.43556827	Eh
One Electron Energy	-8246.89750932	Eh
Two Electron Energy	3460.46194106	Eh
Potential Energy	-4095.19173173	Eh
Kinetic Energy	2044.52966429	Eh
Virial Ratio	2.00299942
Dispersion correction	-0.022949503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87565	-17.52067	-0.64503
y	-4.30040	4.43548	0.13508
z	15.06659	-15.15799	-0.09140
μ [Debye]			1.69113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66206745	Eh
Final Single Point Energy	-2050.68501695
Nuclear Repulsion	2735.77350082	Eh
Dispersion correction	-0.022949503	Eh

Report data

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