Cypermethrin_theta_CONF119_gas

Title:	Cypermethrin_theta_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421670
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF119_gas
Cl	3.617696	-4.053771	-2.854565
Cl	3.490778	-6.447308	-1.248601
O	-0.383512	-0.888257	1.346946
O	0.888130	-0.271055	-0.388040
O	-1.937411	4.556540	-0.560654
N	-1.297877	0.486143	4.214902
C	-0.341280	-2.988763	-1.482819
C	1.127141	-3.128242	-1.194451
C	0.213419	-2.558660	-0.137956
C	-0.770084	-1.956566	-2.497346
C	-1.220524	-4.215726	-1.473777
C	1.752967	-4.437776	-0.956933
C	0.309632	-1.128745	0.215814
C	2.811868	-4.909017	-1.603223
C	-0.498901	0.470647	1.727331
C	-1.493483	1.224344	0.873217
C	-0.941375	0.457086	3.123615
C	-1.230247	2.543376	0.547019
C	-2.667039	0.612635	0.450516
C	-2.156452	3.265713	-0.196061
C	-3.567813	1.334787	-0.314922
C	-3.324956	2.661289	-0.634947
C	-1.373932	5.419235	0.339405
C	-0.419460	6.305816	-0.134911
C	-1.770756	5.451012	1.670700
C	0.137831	7.234477	0.731241
C	-1.197085	6.377140	2.527069
C	-0.242485	7.271362	2.064193
H	1.754692	-2.396732	-1.691136
H	-0.047072	-3.206272	0.692296
H	-0.825051	-2.417878	-3.484304
H	-0.087260	-1.113396	-2.565022
H	-1.761133	-1.565432	-2.259922
H	-2.261864	-3.934497	-1.310885
H	-0.950778	-4.930030	-0.696954
H	-1.160263	-4.734100	-2.431739
H	1.330913	-5.077300	-0.191369
H	0.474727	0.970758	1.684679
H	-0.305238	3.009280	0.865035
H	-2.880606	-0.414442	0.714949
H	-4.482485	0.866138	-0.652363
H	-4.033454	3.231583	-1.220697
H	-0.123912	6.267074	-1.175031
H	-2.522320	4.764137	2.038558
H	0.880666	7.927718	0.359646
H	-1.506362	6.400601	3.563571
H	0.199099	7.993172	2.737621

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	1.716584
Cl2	C14	1.718434
O3	C15	1.415849
O3	C13	1.348237
O4	C13	1.197886
O5	C23	1.368158
O5	C20	1.359096
N6	C17	1.148410
C7	C10	1.509493
C7	C8	1.502954
C7	C9	1.517016
C7	C11	1.509500
C8	C12	1.470698
C8	C9	1.508474
C8	H29	1.084262
C9	C13	1.476166
C9	H30	1.084701
C10	H32	1.087090
C10	H31	1.090833
C10	H33	1.091574
C11	H35	1.089242
C11	H36	1.090887
C11	H34	1.090877
C12	H37	1.083148
C12	C14	1.327038
C15	H38	1.095391
C15	C16	1.512205
C15	C17	1.464779
C16	C18	1.384032
C16	C19	1.389280
C18	C20	1.389890
C18	H39	1.083440
C19	H40	1.081861
C19	C21	1.385205
C20	C22	1.386849
C21	C22	1.386003
C21	H41	1.081722
C22	H42	1.081808
C23	C25	1.389541
C23	C24	1.386369
C24	C26	1.386796
C24	H43	1.081989
C25	H44	1.082573
C25	C27	1.385705
C26	H45	1.081883
C26	C28	1.386637
C27	H46	1.081915
C27	C28	1.387497
C28	H47	1.081439

Total SCF energy

	Value	Units
Total Energy	-2050.66012452	Eh
Nuclear Repulsion	2680.51959377	Eh
Electronic Energy	-4731.17971829	Eh
One Electron Energy	-8136.17662418	Eh
Two Electron Energy	3404.99690589	Eh
Potential Energy	-4095.20788672	Eh
Kinetic Energy	2044.54776220	Eh
Virial Ratio	2.00298959
Dispersion correction	-0.023885040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.37736	25.73978	-0.63758
y	24.90247	-24.88340	0.01907
z	2.33344	-3.16813	-0.83468
μ [Debye]			2.67018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66012452	Eh
Final Single Point Energy	-2050.68400956
Nuclear Repulsion	2680.51959377	Eh
Dispersion correction	-0.023885040	Eh

Report data

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