Cypermethrin_theta_CONF209_gas

Title:	Cypermethrin_theta_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457551
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_CONF209_gas
Cl	1.056061	-3.975228	-2.294648
Cl	3.721551	-4.992403	-1.858874
O	-0.857277	-0.300102	-1.139519
O	-1.527390	-1.861527	0.314636
O	-1.671971	4.056526	1.591562
N	-2.344132	1.431341	-3.537367
C	1.461733	-1.515825	1.276565
C	1.266744	-2.808700	0.555345
C	0.807618	-1.530622	-0.096622
C	0.641690	-1.237965	2.512302
C	2.842531	-0.906774	1.322069
C	2.404131	-3.561207	-0.019343
C	-0.639106	-1.288894	-0.253762
C	2.394653	-4.102949	-1.230058
C	-2.209179	0.114115	-1.285193
C	-2.652026	0.979041	-0.129476
C	-2.265975	0.852409	-2.548847
C	-1.923662	2.121072	0.179875
C	-3.762589	0.625334	0.619377
C	-2.315872	2.907808	1.252781
C	-4.156031	1.431602	1.677307
C	-3.435018	2.566427	2.003058
C	-0.317368	4.146604	1.433644
C	0.539433	3.168941	1.924573
C	0.186707	5.279394	0.814616
C	1.908132	3.335321	1.787902
C	1.559087	5.436599	0.691346
C	2.424884	4.465724	1.170918
H	0.458079	-3.429872	0.933359
H	1.420444	-1.137909	-0.899756
H	0.469856	-0.166224	2.630233
H	1.179665	-1.583668	3.396571
H	-0.327410	-1.730045	2.500909
H	3.410992	-1.301304	2.166627
H	2.776104	0.175559	1.443941
H	3.416498	-1.098778	0.415340
H	3.288710	-3.709816	0.588934
H	-2.872310	-0.752683	-1.371572
H	-1.062169	2.398955	-0.416068
H	-4.311719	-0.277374	0.386836
H	-5.022267	1.162857	2.266446
H	-3.730146	3.194027	2.833427
H	0.141089	2.290471	2.416943
H	-0.495143	6.031048	0.439328
H	2.576320	2.577940	2.177197
H	1.950760	6.322674	0.209850
H	3.494233	4.590349	1.069109

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	1.715078
Cl2	C14	1.716740
O3	C15	1.421420
O3	C13	1.345315
O4	C13	1.200014
O5	C23	1.366748
O5	C20	1.359755
N6	C17	1.148235
C7	C8	1.493220
C7	C10	1.508881
C7	C9	1.521094
C7	C11	1.509840
C8	H29	1.087515
C8	C9	1.506433
C8	C12	1.479926
C9	H30	1.083883
C9	C13	1.475173
C10	H32	1.091265
C10	H31	1.091817
C10	H33	1.086935
C11	H35	1.091197
C11	H36	1.090166
C11	H34	1.091824
C12	C14	1.326426
C12	H37	1.083774
C15	C16	1.509931
C15	C17	1.464625
C15	H38	1.094780
C16	C19	1.385366
C16	C18	1.389405
C18	H39	1.083761
C18	C20	1.387051
C19	H40	1.081897
C19	C21	1.387112
C20	C22	1.389944
C21	C22	1.383402
C21	H41	1.081514
C22	H42	1.081894
C23	C25	1.385821
C23	C24	1.389584
C24	C26	1.385532
C24	H43	1.082966
C25	H44	1.082009
C25	C27	1.386844
C26	H45	1.082429
C26	C28	1.387628
C27	C28	1.386431
C27	H46	1.081839
C28	H47	1.081390

Total SCF energy

	Value	Units
Total Energy	-2050.65877706	Eh
Nuclear Repulsion	2823.11089992	Eh
Electronic Energy	-4873.76967698	Eh
One Electron Energy	-8421.34963874	Eh
Two Electron Energy	3547.57996177	Eh
Potential Energy	-4095.20484794	Eh
Kinetic Energy	2044.54607088	Eh
Virial Ratio	2.00298976
Dispersion correction	-0.026484647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70852	1.51290	0.80437
y	25.08034	-25.15833	-0.07799
z	27.21550	-25.45705	1.75845
μ [Debye]			4.91904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65877706	Eh
Final Single Point Energy	-2050.68526171
Nuclear Repulsion	2823.11089992	Eh
Dispersion correction	-0.026484647	Eh

Report data

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