Cypermethrin_theta_CONF325_gas

Title:	Cypermethrin_theta_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457584
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_theta_CONF325_gas
Cl	1.166647	-3.855148	-2.376242
Cl	3.664626	-5.086477	-1.622634
O	-0.886678	-0.408484	-1.159504
O	-1.817604	-2.012733	0.091151
O	-1.699873	3.619247	1.958422
N	-1.931381	1.584387	-3.578889
C	1.003634	-1.904151	1.490516
C	0.888546	-3.111268	0.618339
C	0.563089	-1.758657	0.041707
C	0.017376	-1.718773	2.617054
C	2.375289	-1.354973	1.799912
C	2.080440	-3.847954	0.143123
C	-0.836254	-1.449295	-0.307578
C	2.275947	-4.212051	-1.117434
C	-2.181526	0.101288	-1.442179
C	-2.723740	0.909180	-0.286346
C	-2.025207	0.930733	-2.639390
C	-1.924192	1.897786	0.277087
C	-3.990732	0.655596	0.207469
C	-2.406955	2.632329	1.349740
C	-4.469090	1.411651	1.269486
C	-3.686183	2.393519	1.844989
C	-0.353374	3.715751	1.723372
C	0.118385	4.760472	0.946445
C	0.521773	2.798072	2.288117
C	1.484078	4.890872	0.738524
C	1.883360	2.936132	2.070226
C	2.368715	3.979245	1.293807
H	0.017790	-3.734281	0.808674
H	1.300019	-1.313920	-0.616777
H	-0.950414	-2.170801	2.415029
H	-0.145360	-0.657650	2.816948
H	0.412390	-2.169720	3.528983
H	3.076540	-1.485607	0.975511
H	2.797755	-1.846733	2.678312
H	2.315607	-0.286840	2.015108
H	2.831197	-4.137526	0.869126
H	-2.876318	-0.710176	-1.682485
H	-0.936550	2.090131	-0.123280
H	-4.597124	-0.131456	-0.220591
H	-5.458535	1.221955	1.662991
H	-4.051307	2.978557	2.678667
H	-0.579713	5.465465	0.514619
H	0.138072	1.989798	2.898149
H	1.854931	5.707572	0.133862
H	2.569929	2.227615	2.515128
H	3.432163	4.083274	1.126778

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	1.715379
Cl2	C14	1.717055
O3	C15	1.420001
O3	C13	1.345960
O4	C13	1.199790
O5	C20	1.358111
O5	C23	1.370263
N6	C17	1.148358
C7	C11	1.509556
C7	C8	1.493676
C7	C9	1.521281
C7	C10	1.508694
C8	H29	1.087469
C8	C12	1.479577
C8	C9	1.505982
C9	H30	1.083724
C9	C13	1.475082
C10	H31	1.087088
C10	H32	1.091981
C10	H33	1.091331
C11	H36	1.091228
C11	H35	1.091738
C11	H34	1.090163
C12	C14	1.326572
C12	H37	1.083775
C15	C17	1.464831
C15	C16	1.510839
C15	H38	1.094969
C16	C19	1.383267
C16	C18	1.390710
C18	C20	1.386794
C18	H39	1.082925
C19	H40	1.081849
C19	C21	1.388642
C20	C22	1.392381
C21	C22	1.381380
C21	H41	1.081588
C22	H42	1.081945
C23	C25	1.388148
C23	C24	1.384779
C24	C26	1.387571
C24	H43	1.082049
C25	C27	1.385805
C25	H44	1.082900
C26	C28	1.386357
C26	H45	1.081733
C27	C28	1.387977
C27	H46	1.082271
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.65846613	Eh
Nuclear Repulsion	2836.64888750	Eh
Electronic Energy	-4887.30735362	Eh
One Electron Energy	-8448.52784064	Eh
Two Electron Energy	3561.22048702	Eh
Potential Energy	-4095.20372614	Eh
Kinetic Energy	2044.54526001	Eh
Virial Ratio	2.00299001
Dispersion correction	-0.026653037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26276	4.87181	0.60905
y	22.08070	-22.23725	-0.15655
z	27.83156	-26.07094	1.76063
μ [Debye]			4.75204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65846613	Eh
Final Single Point Energy	-2050.68511917
Nuclear Repulsion	2836.6488875	Eh
Dispersion correction	-0.026653037	Eh

Report data

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