Cypermethrin_theta_CONF329_gas

Title:	Cypermethrin_theta_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457587
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_CONF329_gas
Cl	1.373989	-3.397468	-2.608743
Cl	3.812064	-4.823012	-2.007756
O	-0.673859	-0.373338	-0.763938
O	-1.800259	-2.153329	-0.004024
O	-1.825637	4.255758	1.630244
N	-1.344057	1.612030	-3.331001
C	0.807501	-2.662007	1.642196
C	0.810413	-3.511833	0.417394
C	0.570958	-2.025759	0.280770
C	-0.319263	-2.813722	2.634002
C	2.128996	-2.320367	2.289057
C	2.053806	-4.106449	-0.120239
C	-0.762654	-1.566422	-0.151524
C	2.370558	-4.108967	-1.408037
C	-1.895771	0.224885	-1.187205
C	-2.473246	1.088044	-0.093276
C	-1.571368	1.001044	-2.385800
C	-1.852846	2.288914	0.231022
C	-3.586158	0.654988	0.610928
C	-2.354938	3.057803	1.270808
C	-4.087070	1.440733	1.639614
C	-3.476898	2.634774	1.976308
C	-0.510577	4.521733	1.356037
C	-0.212596	5.653754	0.615836
C	0.501535	3.705632	1.844515
C	1.114049	5.973254	0.364787
C	1.821768	4.030062	1.577827
C	2.133435	5.161818	0.837671
H	-0.081013	-4.117916	0.273800
H	1.395521	-1.435623	-0.101459
H	-0.048334	-3.563512	3.379163
H	-1.252726	-3.124778	2.173225
H	-0.500835	-1.875971	3.161466
H	2.930298	-2.180874	1.563064
H	2.435740	-3.112102	2.975491
H	2.043284	-1.399723	2.867663
H	2.736576	-4.594192	0.565520
H	-2.619474	-0.543775	-1.473609
H	-0.992454	2.626261	-0.334336
H	-4.052516	-0.289574	0.365952
H	-4.957825	1.113537	2.191417
H	-3.861802	3.248802	2.779694
H	-1.015164	6.276754	0.243993
H	0.259127	2.826154	2.427287
H	1.347976	6.857236	-0.213001
H	2.612146	3.395334	1.955690
H	3.166068	5.409986	0.633387

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	1.714956
Cl2	C14	1.716818
O3	C13	1.344018
O3	C15	1.424814
O4	C13	1.201183
O5	C23	1.369421
O5	C20	1.358105
N6	C17	1.148207
C7	C8	1.490756
C7	C11	1.510462
C7	C9	1.521264
C7	C10	1.508739
C8	C12	1.479406
C8	H29	1.087472
C8	C9	1.511430
C9	H30	1.083634
C9	C13	1.475259
C10	H32	1.086473
C10	H33	1.091130
C10	H31	1.091262
C11	H34	1.090233
C11	H35	1.091846
C11	H36	1.090741
C12	C14	1.326183
C12	H37	1.083667
C15	C16	1.508377
C15	C17	1.464339
C15	H38	1.093897
C16	C18	1.390019
C16	C19	1.386367
C18	C20	1.387242
C18	H39	1.083378
C19	H40	1.081527
C19	C21	1.387985
C20	C22	1.391215
C21	H41	1.081554
C21	C22	1.382536
C22	H42	1.081948
C23	C24	1.384977
C23	C25	1.388885
C24	C26	1.387477
C24	H43	1.081902
C25	C27	1.385421
C25	H44	1.082528
C26	C28	1.386072
C26	H45	1.081658
C27	C28	1.387746
C27	H46	1.081831
C28	H47	1.081504

Total SCF energy

	Value	Units
Total Energy	-2050.65986162	Eh
Nuclear Repulsion	2776.15785895	Eh
Electronic Energy	-4826.81772057	Eh
One Electron Energy	-8327.75846299	Eh
Two Electron Energy	3500.94074242	Eh
Potential Energy	-4095.20574414	Eh
Kinetic Energy	2044.54588252	Eh
Virial Ratio	2.00299038
Dispersion correction	-0.024427751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10151	7.50804	0.40653
y	16.81128	-17.16456	-0.35327
z	30.04623	-28.16415	1.88208
μ [Debye]			4.97588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65986162	Eh
Final Single Point Energy	-2050.68428937
Nuclear Repulsion	2776.15785895	Eh
Dispersion correction	-0.024427751	Eh

Report data

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