Cypermethrin_CONF34_gas

Title:	Cypermethrin_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456684
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_CONF34_gas
Cl	-2.668399	-5.046220	-0.699604
Cl	-4.272758	-4.675452	1.671216
O	1.400082	-0.247759	1.334915
O	1.498308	-1.656036	-0.403457
O	1.687953	4.311391	-0.908831
N	3.632867	0.765877	3.555525
C	-1.555696	-0.917052	-0.564873
C	-1.405351	-2.281071	0.044685
C	-0.611596	-1.123804	0.604868
C	-1.014382	-0.707195	-1.957752
C	-2.790766	-0.098918	-0.273887
C	-2.460726	-2.879601	0.876586
C	0.851740	-1.076065	0.422278
C	-3.050623	-4.044716	0.641509
C	2.784151	0.019006	1.199415
C	3.058680	1.108223	0.186049
C	3.241982	0.437948	2.526655
C	2.192930	2.187253	0.080795
C	4.206629	1.050926	-0.590614
C	2.487434	3.212072	-0.807722
C	4.496816	2.088654	-1.462564
C	3.639870	3.170781	-1.579361
C	0.342495	4.135636	-1.069892
C	-0.167683	3.229106	-1.991219
C	-0.507995	4.933870	-0.319527
C	-1.540347	3.132996	-2.159565
C	-1.878994	4.827839	-0.499098
C	-2.401351	3.926596	-1.414987
H	-0.829796	-2.979937	-0.552546
H	-0.954778	-0.707813	1.545752
H	-0.671278	0.320477	-2.085697
H	-1.808133	-0.887205	-2.684625
H	-0.188154	-1.370393	-2.199769
H	-3.603580	-0.385853	-0.943052
H	-2.584496	0.961401	-0.427710
H	-3.150541	-0.217233	0.747442
H	-2.793256	-2.337321	1.753225
H	3.331365	-0.887758	0.920744
H	1.300871	2.243243	0.692534
H	4.874210	0.202068	-0.515563
H	5.392463	2.048851	-2.067457
H	3.857000	3.982773	-2.260501
H	0.500561	2.615700	-2.582791
H	-0.092504	5.634457	0.392642
H	-1.937916	2.435966	-2.885871
H	-2.541442	5.452011	0.085835
H	-3.471017	3.848079	-1.554437

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	1.716884
Cl2	C14	1.718062
O3	C13	1.348954
O3	C15	1.416041
O4	C13	1.198438
O5	C23	1.366414
O5	C20	1.363046
N6	C17	1.148435
C7	C10	1.509030
C7	C9	1.517355
C7	C8	1.501570
C7	C11	1.509773
C8	C9	1.510999
C8	H29	1.084602
C8	C12	1.471093
C9	H30	1.084475
C9	C13	1.475456
C10	H31	1.090963
C10	H32	1.091233
C10	H33	1.086764
C11	H34	1.091229
C11	H35	1.091094
C11	H36	1.089288
C12	H37	1.083116
C12	C14	1.326926
C15	C17	1.465158
C15	H38	1.095135
C15	C16	1.512835
C16	C19	1.387182
C16	C18	1.387410
C18	C20	1.387966
C18	H39	1.083111
C19	H40	1.082523
C19	C21	1.386140
C20	C22	1.387530
C21	H41	1.081510
C21	C22	1.385279
C22	H42	1.081863
C23	C25	1.386924
C23	C24	1.389576
C24	H43	1.082947
C24	C26	1.386284
C25	H44	1.081961
C25	C27	1.386768
C26	H45	1.082327
C26	C28	1.387633
C27	H46	1.081931
C27	C28	1.387065
C28	H47	1.081571

Total SCF energy

	Value	Units
Total Energy	-2050.65994283	Eh
Nuclear Repulsion	2792.23233309	Eh
Electronic Energy	-4842.89227593	Eh
One Electron Energy	-8359.29890456	Eh
Two Electron Energy	3516.40662864	Eh
Potential Energy	-4095.19684810	Eh
Kinetic Energy	2044.53690527	Eh
Virial Ratio	2.00299483
Dispersion correction	-0.026496682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53876	-6.30709	-0.76833
y	31.20578	-30.60693	0.59885
z	-13.99802	12.72528	-1.27274
μ [Debye]			4.07388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65994283	Eh
Final Single Point Energy	-2050.68643951
Nuclear Repulsion	2792.23233309	Eh
Dispersion correction	-0.026496682	Eh

Report data

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