Cypermethrin_beta_CONF324_gas

Title:	Cypermethrin_beta_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457105
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_beta_CONF324_gas
Cl	-4.646356	-1.788483	0.195121
Cl	-5.051193	-2.109260	-2.641623
O	1.754333	-1.959962	-0.376833
O	0.330455	-1.849040	1.351089
O	0.937323	3.159103	1.335806
N	5.052375	-2.223862	-0.255753
C	-0.988411	-4.247685	-0.213376
C	-1.796474	-2.990838	-0.354314
C	-0.314405	-2.965861	-0.663850
C	-0.762722	-4.791761	1.176326
C	-1.108483	-5.332653	-1.256752
C	-2.763493	-2.797756	-1.443130
C	0.581117	-2.204489	0.231838
C	-3.985810	-2.297982	-1.305715
C	2.723493	-1.207114	0.351588
C	2.627376	0.257892	0.006947
C	4.024922	-1.778626	-0.000322
C	1.876260	1.084897	0.828500
C	3.232518	0.767166	-1.135779
C	1.722227	2.427247	0.504534
C	3.074401	2.106645	-1.446086
C	2.319834	2.943951	-0.638488
C	1.079276	4.518610	1.393325
C	-0.044239	5.298692	1.172519
C	2.296757	5.102545	1.718631
C	0.051596	6.678239	1.282225
C	2.381512	6.482332	1.815009
C	1.262828	7.274666	1.596942
H	-2.059274	-2.519744	0.585954
H	-0.026696	-2.940711	-1.708992
H	-0.741186	-4.018078	1.939460
H	0.177466	-5.343966	1.227327
H	-1.565882	-5.485196	1.429852
H	-1.988989	-5.947868	-1.065962
H	-0.233653	-5.983532	-1.227827
H	-1.189679	-4.946506	-2.271991
H	-2.470471	-3.079720	-2.446824
H	2.580134	-1.344764	1.427205
H	1.395635	0.695496	1.717101
H	3.830788	0.130242	-1.774369
H	3.542206	2.510153	-2.333876
H	2.201338	3.986214	-0.903083
H	-0.984546	4.823664	0.925787
H	3.167406	4.484955	1.899826
H	-0.826547	7.287640	1.114727
H	3.328226	6.939569	2.070373
H	1.334946	8.350688	1.677999

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	1.717096
Cl2	C14	1.719101
O3	C13	1.344139
O3	C15	1.427112
O4	C13	1.200791
O5	C20	1.357461
O5	C23	1.368108
N6	C17	1.148538
C7	C9	1.516669
C7	C8	1.500831
C7	C10	1.509379
C7	C11	1.510035
C8	C9	1.514254
C8	H29	1.084019
C8	C12	1.468988
C9	C13	1.477804
C9	H30	1.084311
C10	H31	1.086933
C10	H32	1.091552
C10	H33	1.090960
C11	H36	1.089226
C11	H35	1.090783
C11	H34	1.090954
C12	C14	1.327673
C12	H37	1.082944
C15	C17	1.464303
C15	H38	1.093824
C15	C16	1.508064
C16	C18	1.386745
C16	C19	1.389741
C18	C20	1.389454
C18	H39	1.082703
C19	H40	1.082311
C19	C21	1.384014
C20	C22	1.389466
C21	C22	1.386603
C21	H41	1.081587
C22	H42	1.081834
C23	C25	1.388908
C23	C24	1.385485
C24	C26	1.387217
C24	H43	1.081991
C25	C27	1.385743
C25	H44	1.082718
C26	H45	1.081924
C26	C28	1.386310
C27	C28	1.388092
C27	H46	1.081917
C28	H47	1.081478

Total SCF energy

	Value	Units
Total Energy	-2050.66221254	Eh
Nuclear Repulsion	2669.60107548	Eh
Electronic Energy	-4720.26328801	Eh
One Electron Energy	-8114.55057885	Eh
Two Electron Energy	3394.28729084	Eh
Potential Energy	-4095.19021845	Eh
Kinetic Energy	2044.52800591	Eh
Virial Ratio	2.00300030
Dispersion correction	-0.022467405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.15923	-22.60827	-0.44904
y	3.32380	-2.70720	0.61660
z	5.73433	-6.08013	-0.34581
μ [Debye]			2.12877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66221254	Eh
Final Single Point Energy	-2050.68467994
Nuclear Repulsion	2669.60107548	Eh
Dispersion correction	-0.022467405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License