Cypermethrin_zeta_CONF52_gas

Title:	Cypermethrin_zeta_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458010
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_zeta_CONF52_gas
Cl	-4.458917	2.596125	0.325516
Cl	-4.067260	5.437444	0.015013
O	1.864335	1.345365	0.462461
O	-0.018880	0.140866	0.565671
O	1.966955	-4.412140	-0.187679
N	4.805070	1.309579	1.972939
C	-0.675081	2.007884	-1.908116
C	-1.504015	2.356083	-0.705216
C	-0.002679	2.248963	-0.570173
C	-0.793370	0.610318	-2.465902
C	-0.424610	3.049523	-2.972529
C	-2.150324	3.665651	-0.553349
C	0.562831	1.127576	0.207575
C	-3.391733	3.863446	-0.126908
C	2.560845	0.286991	1.111584
C	2.815032	-0.869104	0.174564
C	3.814817	0.875529	1.586389
C	2.267063	-2.107379	0.466461
C	3.557716	-0.676618	-0.982964
C	2.453823	-3.165632	-0.414548
C	3.748427	-1.742387	-1.846898
C	3.195951	-2.983102	-1.573842
C	0.839245	-4.592505	0.566201
C	0.866182	-5.599121	1.519037
C	-0.312267	-3.843039	0.359326
C	-0.271711	-5.862266	2.266546
C	-1.438175	-4.108934	1.122436
C	-1.425209	-5.117003	2.075790
H	-2.046967	1.521043	-0.277893
H	0.559470	3.173548	-0.497958
H	-1.572891	0.588024	-3.228813
H	-1.049444	-0.129613	-1.711572
H	0.141018	0.300589	-2.937616
H	0.452456	2.782334	-3.563489
H	-0.248363	4.045056	-2.567059
H	-1.276559	3.114956	-3.650892
H	-1.581357	4.552116	-0.804744
H	2.001514	-0.060345	1.986495
H	1.681833	-2.237970	1.367449
H	3.989914	0.290402	-1.206258
H	4.329805	-1.606886	-2.748917
H	3.337473	-3.814905	-2.251090
H	1.772373	-6.172262	1.664513
H	-0.331987	-3.053594	-0.381102
H	-0.250221	-6.650294	3.007578
H	-2.332684	-3.521076	0.966021
H	-2.308683	-5.319747	2.665603

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	1.717461
Cl2	C14	1.718705
O3	C13	1.343991
O3	C15	1.423602
O4	C13	1.200090
O5	C23	1.368428
O5	C20	1.357311
N6	C17	1.148225
C7	C9	1.516686
C7	C10	1.509407
C7	C8	1.501780
C7	C11	1.510206
C8	C9	1.511199
C8	C12	1.468246
C8	H29	1.083833
C9	C13	1.477228
C9	H30	1.084474
C10	H31	1.090955
C10	H32	1.087238
C10	H33	1.091571
C11	H35	1.089291
C11	H36	1.090997
C11	H34	1.090811
C12	C14	1.327430
C12	H37	1.082933
C15	C16	1.509693
C15	C17	1.464330
C15	H38	1.094972
C16	C19	1.388705
C16	C18	1.385207
C18	H39	1.082279
C18	C20	1.389588
C19	H40	1.082489
C19	C21	1.385141
C20	C22	1.388537
C21	H41	1.081665
C21	C22	1.385339
C22	H42	1.081938
C23	C24	1.386325
C23	C25	1.389416
C24	H43	1.082052
C24	C26	1.386656
C25	H44	1.082518
C25	C27	1.385895
C26	C28	1.386493
C26	H45	1.081933
C27	H46	1.081753
C27	C28	1.387536
C28	H47	1.081439

Total SCF energy

	Value	Units
Total Energy	-2050.66090774	Eh
Nuclear Repulsion	2747.79616017	Eh
Electronic Energy	-4798.45706791	Eh
One Electron Energy	-8270.72419622	Eh
Two Electron Energy	3472.26712832	Eh
Potential Energy	-4095.20241784	Eh
Kinetic Energy	2044.54151010	Eh
Virial Ratio	2.00299304
Dispersion correction	-0.024425962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.35837	-17.01626	-0.65789
y	-22.15092	21.77742	-0.37349
z	-13.97807	12.83420	-1.14387
μ [Debye]			3.48584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66090774	Eh
Final Single Point Energy	-2050.6853337
Nuclear Repulsion	2747.79616017	Eh
Dispersion correction	-0.024425962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License