Cypermethrin_beta_CONF46_gas

Title:	Cypermethrin_beta_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457119
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_CONF46_gas
Cl	-3.302055	0.714493	-0.925029
Cl	-4.037357	-0.630821	-3.362882
O	1.856267	-2.045290	-0.058672
O	0.485711	-1.207324	1.502432
O	1.856845	3.458109	0.519315
N	5.086247	-2.753793	0.053369
C	-1.538710	-3.304527	0.392078
C	-1.798930	-1.969145	-0.233824
C	-0.394976	-2.558041	-0.261691
C	-1.643289	-3.411381	1.894412
C	-1.978010	-4.566133	-0.314681
C	-2.534378	-1.808040	-1.492866
C	0.653902	-1.862683	0.510091
C	-3.197938	-0.720488	-1.866581
C	2.951980	-1.315799	0.497111
C	3.035970	0.053475	-0.130887
C	4.142031	-2.127229	0.238615
C	2.443487	1.120525	0.530862
C	3.618334	0.233541	-1.378823
C	2.409349	2.370025	-0.075081
C	3.604056	1.491861	-1.958522
C	2.993831	2.558647	-1.320398
C	0.788526	3.318971	1.362672
C	-0.300649	2.514251	1.051047
C	0.805126	4.064741	2.531523
C	-1.368150	2.452186	1.932564
C	-0.277339	4.004605	3.395654
C	-1.363844	3.193765	3.104969
H	-1.913398	-1.157596	0.475913
H	-0.058725	-2.963979	-1.208665
H	-1.392609	-2.487216	2.407581
H	-0.985693	-4.195869	2.272706
H	-2.665378	-3.679004	2.166721
H	-3.040246	-4.750547	-0.147505
H	-1.426206	-5.422937	0.073949
H	-1.808852	-4.540841	-1.390680
H	-2.543964	-2.635454	-2.191255
H	2.839709	-1.225268	1.581594
H	1.995616	0.971287	1.504483
H	4.089430	-0.594472	-1.892782
H	4.062970	1.642587	-2.926268
H	2.969268	3.538859	-1.777756
H	-0.322891	1.940545	0.133380
H	1.660027	4.689772	2.753584
H	-2.211627	1.817643	1.695687
H	-0.263831	4.589783	4.305513
H	-2.203043	3.141050	3.784997

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	1.719457
Cl2	C14	1.718017
O3	C13	1.342579
O3	C15	1.428859
O4	C13	1.201051
O5	C23	1.368180
O5	C20	1.357385
N6	C17	1.148234
C7	C8	1.497569
C7	C10	1.509756
C7	C11	1.511338
C7	C9	1.514194
C8	H29	1.084178
C8	C12	1.466978
C8	C9	1.522715
C9	H30	1.083794
C9	C13	1.476250
C10	H33	1.091073
C10	H31	1.086399
C10	H32	1.091311
C11	H35	1.090703
C11	H36	1.089508
C11	H34	1.091009
C12	C14	1.327684
C12	H37	1.082799
C15	H38	1.094031
C15	C17	1.463373
C15	C16	1.508757
C16	C19	1.388854
C16	C18	1.388360
C18	H39	1.082034
C18	C20	1.389094
C19	H40	1.082447
C19	C21	1.385505
C20	C22	1.388529
C21	C22	1.384778
C21	H41	1.081597
C22	H42	1.081941
C23	C25	1.386601
C23	C24	1.389599
C24	C26	1.385815
C24	H43	1.082472
C25	C27	1.386387
C25	H44	1.082049
C26	C28	1.387260
C26	H45	1.081762
C27	H46	1.081878
C27	C28	1.386525
C28	H47	1.081421

Total SCF energy

	Value	Units
Total Energy	-2050.66149125	Eh
Nuclear Repulsion	2846.13956551	Eh
Electronic Energy	-4896.80105676	Eh
One Electron Energy	-8467.42995015	Eh
Two Electron Energy	3570.62889339	Eh
Potential Energy	-4095.19543607	Eh
Kinetic Energy	2044.53394482	Eh
Virial Ratio	2.00299704
Dispersion correction	-0.025662705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63986	-7.81309	-1.17323
y	-10.78658	10.57476	-0.21182
z	16.94855	-16.88441	0.06415
μ [Debye]			3.03471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66149125	Eh
Final Single Point Energy	-2050.68715395
Nuclear Repulsion	2846.13956551	Eh
Dispersion correction	-0.025662705	Eh

Report data

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