Cypermethrin_beta_CONF204_gas

Title:	Cypermethrin_beta_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457045
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_CONF204_gas
Cl	-4.278881	-1.181838	-1.976931
Cl	-3.709500	-2.889760	-4.230175
O	1.694529	-1.776885	0.193871
O	-0.116508	-0.849192	1.124300
O	1.174346	3.954209	0.191840
N	4.933651	-1.685042	0.810445
C	-1.429292	-3.602146	0.385327
C	-1.796217	-2.577004	-0.646324
C	-0.339646	-2.781713	-0.275317
C	-1.836467	-3.340763	1.815060
C	-1.456927	-5.068721	0.024732
C	-2.242879	-2.942621	-1.997103
C	0.372480	-1.696260	0.429267
C	-3.272661	-2.404958	-2.639948
C	2.498622	-0.740057	0.747240
C	2.419119	0.523700	-0.074620
C	3.859997	-1.279008	0.775393
C	1.855954	1.660462	0.483150
C	2.863350	0.526919	-1.391136
C	1.748895	2.817024	-0.280582
C	2.734919	1.680234	-2.146477
C	2.184651	2.827367	-1.597696
C	1.293943	4.270039	1.517740
C	2.536083	4.320968	2.137750
C	0.140731	4.591107	2.215844
C	2.613676	4.694618	3.469759
C	0.233512	4.972419	3.546368
C	1.466102	5.020327	4.179277
H	-2.234063	-1.671173	-0.242372
H	0.271590	-3.320868	-0.990358
H	-2.817667	-3.781418	1.997893
H	-1.897469	-2.282790	2.055633
H	-1.132640	-3.804605	2.508570
H	-0.838284	-5.639201	0.718857
H	-1.086575	-5.272084	-0.979333
H	-2.474337	-5.457709	0.086880
H	-1.691659	-3.707847	-2.529534
H	2.200595	-0.530757	1.779590
H	1.484035	1.638518	1.499644
H	3.309664	-0.359543	-1.823628
H	3.077428	1.693196	-3.172320
H	2.088295	3.732157	-2.183057
H	3.434203	4.077843	1.584125
H	-0.817301	4.545581	1.715095
H	3.580534	4.737552	3.953425
H	-0.666484	5.225988	4.090667
H	1.534035	5.313390	5.218007

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	1.717001
Cl2	C14	1.718919
O3	C13	1.345260
O3	C15	1.424007
O4	C13	1.199877
O5	C20	1.358852
O5	C23	1.368233
N6	C17	1.148401
C7	C10	1.509387
C7	C11	1.510508
C7	C8	1.499951
C7	C9	1.515549
C8	H29	1.084166
C8	C9	1.516955
C8	C12	1.468941
C9	C13	1.477082
C9	H30	1.084242
C10	H31	1.091035
C10	H33	1.091548
C10	H32	1.086694
C11	H36	1.091007
C11	H35	1.089341
C11	H34	1.090860
C12	H37	1.083004
C12	C14	1.327698
C15	C17	1.464446
C15	H38	1.094702
C15	C16	1.509588
C16	C18	1.385817
C16	C19	1.389448
C18	H39	1.082620
C18	C20	1.390102
C19	C21	1.384619
C19	H40	1.082617
C20	C22	1.387364
C21	H41	1.081589
C21	C22	1.385594
C22	H42	1.081932
C23	C24	1.389215
C23	C25	1.385760
C24	H43	1.082696
C24	C26	1.385598
C25	C27	1.387192
C25	H44	1.081965
C26	H45	1.081938
C26	C28	1.387958
C27	H46	1.081920
C27	C28	1.386415
C28	H47	1.081416

Total SCF energy

	Value	Units
Total Energy	-2050.66126990	Eh
Nuclear Repulsion	2716.02126120	Eh
Electronic Energy	-4766.68253109	Eh
One Electron Energy	-8207.42812772	Eh
Two Electron Energy	3440.74559663	Eh
Potential Energy	-4095.19477849	Eh
Kinetic Energy	2044.53350859	Eh
Virial Ratio	2.00299714
Dispersion correction	-0.023017282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58596	-15.25071	-0.66476
y	1.41641	-1.50268	-0.08627
z	24.19272	-23.88413	0.30859
μ [Debye]			1.87572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6612699	Eh
Final Single Point Energy	-2050.68428718
Nuclear Repulsion	2716.0212612	Eh
Dispersion correction	-0.023017282	Eh

Report data

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