Cypermethrin_CONF6_gas

Title:	Cypermethrin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456724
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_CONF6_gas
Cl	-2.000229	-5.208245	-0.839780
Cl	-4.021604	-4.984306	1.207155
O	1.411542	-0.416812	1.261507
O	1.416412	-1.582341	-0.651633
O	1.592597	4.021433	-1.200704
N	3.681225	0.412559	3.511274
C	-1.624317	-0.694335	-0.569054
C	-1.484275	-2.155900	-0.260530
C	-0.644279	-1.149149	0.496398
C	-1.124525	-0.210419	-1.908803
C	-2.823683	0.080842	-0.076242
C	-2.510938	-2.909576	0.468734
C	0.813423	-1.106478	0.267464
C	-2.797630	-4.193903	0.293240
C	2.796196	-0.168904	1.121424
C	3.098684	0.977341	0.177573
C	3.276411	0.156141	2.467592
C	2.145956	1.960322	-0.056181
C	4.352993	1.052500	-0.404344
C	2.462250	3.026740	-0.887584
C	4.658983	2.130307	-1.222532
C	3.723679	3.117724	-1.467412
C	0.352898	4.061173	-0.622829
C	-0.753317	3.793405	-1.413733
C	0.203817	4.410892	0.712324
C	-2.023624	3.881609	-0.861829
C	-1.069169	4.484576	1.255826
C	-2.185237	4.220026	0.473515
H	-0.933601	-2.721801	-1.003184
H	-0.941477	-0.929228	1.515664
H	-1.937304	-0.250368	-2.635909
H	-0.302742	-0.805900	-2.298648
H	-0.788511	0.826414	-1.842603
H	-3.673630	-0.062265	-0.745648
H	-2.592964	1.146934	-0.049712
H	-3.140219	-0.203399	0.926808
H	-3.086697	-2.389801	1.224609
H	3.320451	-1.068134	0.778562
H	1.169967	1.894761	0.405722
H	5.089846	0.280294	-0.222620
H	5.636966	2.198395	-1.679732
H	3.955144	3.956438	-2.110456
H	-0.616228	3.534450	-2.455718
H	1.075380	4.626828	1.317250
H	-2.888744	3.682614	-1.480891
H	-1.188164	4.757242	2.295980
H	-3.176477	4.287592	0.901096

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	1.717112
Cl2	C14	1.719910
O3	C13	1.349632
O3	C15	1.413629
O4	C13	1.197823
O5	C20	1.357849
O5	C23	1.368347
N6	C17	1.148432
C7	C9	1.517405
C7	C8	1.500324
C7	C10	1.509601
C7	C11	1.510709
C8	C9	1.513962
C8	C12	1.467614
C8	H29	1.083984
C9	C13	1.476187
C9	H30	1.084249
C10	H31	1.091278
C10	H33	1.091930
C10	H32	1.087154
C11	H36	1.089540
C11	H35	1.091095
C11	H34	1.091327
C12	C14	1.327587
C12	H37	1.083057
C15	C17	1.465752
C15	H38	1.095907
C15	C16	1.515332
C16	C19	1.384763
C16	C18	1.388734
C18	H39	1.081761
C18	C20	1.388712
C19	H40	1.082718
C19	C21	1.387346
C20	C22	1.391288
C21	H41	1.081720
C21	C22	1.381938
C22	H42	1.081907
C23	C25	1.388223
C23	C24	1.385980
C24	C26	1.387825
C24	H43	1.082397
C25	H44	1.082675
C25	C27	1.386116
C26	H45	1.082252
C26	C28	1.387007
C27	C28	1.388382
C27	H46	1.081863
C28	H47	1.081641

Total SCF energy

	Value	Units
Total Energy	-2050.66036610	Eh
Nuclear Repulsion	2805.75994698	Eh
Electronic Energy	-4856.42031309	Eh
One Electron Energy	-8386.43577543	Eh
Two Electron Energy	3530.01546234	Eh
Potential Energy	-4095.18191393	Eh
Kinetic Energy	2044.52154782	Eh
Virial Ratio	2.00300257
Dispersion correction	-0.026620004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09587	-4.06466	-0.96879
y	35.16981	-34.20312	0.96669
z	-7.97696	7.08038	-0.89658
μ [Debye]			4.15870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6603661	Eh
Final Single Point Energy	-2050.68698611
Nuclear Repulsion	2805.75994698	Eh
Dispersion correction	-0.026620004	Eh

Report data

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