Cypermethrin_CONF23_gas

Title:	Cypermethrin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456661
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_CONF23_gas
Cl	-1.898870	-0.281441	2.502106
Cl	-4.511396	-0.553884	1.307372
O	1.724770	-1.510578	-0.442377
O	1.218467	-1.366457	-2.621777
O	0.820016	3.607982	-0.269424
N	4.866206	-2.279333	0.277726
C	-0.545437	-3.580382	-0.297342
C	-0.963798	-2.237309	0.225174
C	-0.355169	-2.353803	-1.162963
C	0.623486	-4.268336	0.366456
C	-1.592105	-4.558898	-0.778667
C	-2.366750	-1.826411	0.344971
C	0.929629	-1.709547	-1.509827
C	-2.851523	-1.003904	1.267158
C	2.932103	-0.775978	-0.627308
C	2.807253	0.551783	0.081451
C	4.016963	-1.613822	-0.115009
C	1.896592	1.462250	-0.446002
C	3.521447	0.859146	1.228078
C	1.683416	2.671139	0.198237
C	3.321014	2.086698	1.845898
C	2.401615	2.989349	1.346605
C	-0.313789	3.221154	-0.933529
C	-0.599825	3.848419	-2.135298
C	-1.184232	2.278971	-0.399275
C	-1.772124	3.533657	-2.806565
C	-2.348559	1.968461	-1.084294
C	-2.646795	2.591358	-2.288230
H	-0.302535	-1.821182	0.975271
H	-1.046899	-2.280388	-1.994591
H	1.162620	-4.891657	-0.348819
H	0.256169	-4.921292	1.159632
H	1.335161	-3.580544	0.814365
H	-2.039856	-5.085523	0.065422
H	-1.136531	-5.303798	-1.432065
H	-2.397199	-4.089579	-1.342920
H	-3.075786	-2.202865	-0.381841
H	3.110237	-0.615105	-1.695102
H	1.358580	1.231953	-1.358290
H	4.232432	0.157810	1.643978
H	3.879549	2.333729	2.738658
H	2.233065	3.940388	1.834156
H	0.088835	4.582099	-2.532905
H	-0.965324	1.800087	0.546811
H	-1.996844	4.026050	-3.743380
H	-3.033362	1.244605	-0.662800
H	-3.559651	2.348381	-2.814943

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	1.718894
Cl2	C14	1.720266
O3	C15	1.425303
O3	C13	1.345841
O4	C13	1.198987
O5	C20	1.357144
O5	C23	1.369739
N6	C17	1.148198
C7	C8	1.500631
C7	C9	1.513274
C7	C11	1.511516
C7	C10	1.510063
C8	H29	1.083086
C8	C12	1.466787
C8	C9	1.520173
C9	H30	1.084198
C9	C13	1.478542
C10	H31	1.091244
C10	H33	1.086352
C10	H32	1.091055
C11	H35	1.090574
C11	H36	1.089412
C11	H34	1.091009
C12	H37	1.082915
C12	C14	1.327385
C15	H38	1.094439
C15	C17	1.463337
C15	C16	1.510257
C16	C18	1.391568
C16	C19	1.385388
C18	C20	1.386326
C18	H39	1.083865
C19	H40	1.081825
C19	C21	1.388798
C20	C22	1.391336
C21	H41	1.081668
C21	C22	1.381798
C22	H42	1.081938
C23	C25	1.389535
C23	C24	1.385470
C24	C26	1.387069
C24	H43	1.081957
C25	C27	1.386119
C25	H44	1.082742
C26	H45	1.081930
C26	C28	1.386235
C27	H46	1.081933
C27	C28	1.387951
C28	H47	1.081559

Total SCF energy

	Value	Units
Total Energy	-2050.65897080	Eh
Nuclear Repulsion	2917.11874715	Eh
Electronic Energy	-4967.77771795	Eh
One Electron Energy	-8609.10075587	Eh
Two Electron Energy	3641.32303792	Eh
Potential Energy	-4095.18629813	Eh
Kinetic Energy	2044.52732733	Eh
Virial Ratio	2.00299905
Dispersion correction	-0.027906110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69497	-8.85896	-1.16399
y	-10.70596	10.61174	-0.09421
z	-12.60712	12.54929	-0.05783
μ [Debye]			2.97194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6589708	Eh
Final Single Point Energy	-2050.68687691
Nuclear Repulsion	2917.11874715	Eh
Dispersion correction	-0.027906110	Eh

Report data

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