Cypermethrin_zeta_CONF99_gas

Title:	Cypermethrin_zeta_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458039
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_CONF99_gas
Cl	-1.338590	6.139688	0.931063
Cl	-2.760331	6.667321	-1.524077
O	1.134713	0.577850	-1.472788
O	1.373881	1.703617	0.445560
O	-0.242682	-3.862024	0.467014
N	3.168779	-1.116913	-3.461556
C	-1.763754	1.865996	0.127571
C	-1.125860	3.198193	-0.144582
C	-0.616705	1.969168	-0.861190
C	-1.551743	1.240771	1.485370
C	-3.119868	1.555716	-0.459661
C	-1.809929	4.243543	-0.919293
C	0.720818	1.441905	-0.524931
C	-1.946849	5.510541	-0.546461
C	2.339234	-0.118031	-1.194118
C	2.134635	-1.217031	-0.177145
C	2.784813	-0.672503	-2.474652
C	1.054852	-2.078999	-0.310577
C	3.029500	-1.369892	0.869710
C	0.867626	-3.092322	0.617177
C	2.840808	-2.396329	1.782922
C	1.763649	-3.258473	1.669081
C	-0.211473	-5.177837	0.839879
C	-1.243351	-5.648803	1.636421
C	0.786489	-6.034400	0.392823
C	-1.278564	-6.991099	1.983766
C	0.744222	-7.371202	0.755100
C	-0.285103	-7.855555	1.550391
H	-0.477044	3.556031	0.646873
H	-0.895680	1.850488	-1.902505
H	-1.574153	0.151498	1.418171
H	-2.355745	1.547758	2.155885
H	-0.609818	1.528777	1.945088
H	-3.280560	0.477153	-0.489456
H	-3.246426	1.930133	-1.474781
H	-3.908669	1.993814	0.153895
H	-2.241682	3.974294	-1.875798
H	3.112848	0.571172	-0.839184
H	0.352587	-1.975440	-1.128742
H	3.862340	-0.688038	0.981440
H	3.531905	-2.518202	2.606107
H	1.619001	-4.046319	2.396605
H	-2.013961	-4.967357	1.971997
H	1.584860	-5.663076	-0.237407
H	-2.086687	-7.359064	2.602108
H	1.519570	-8.039694	0.404853
H	-0.313650	-8.900777	1.826497

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	1.717231
Cl2	C14	1.719193
O3	C15	1.418724
O3	C13	1.347714
O4	C13	1.198681
O5	C20	1.359328
O5	C23	1.367979
N6	C17	1.148438
C7	C8	1.501907
C7	C9	1.517898
C7	C11	1.510020
C7	C10	1.509792
C8	H29	1.084164
C8	C12	1.469995
C8	C9	1.511049
C9	H30	1.084550
C9	C13	1.476497
C10	H31	1.091574
C10	H33	1.086973
C10	H32	1.090986
C11	H34	1.090875
C11	H36	1.091141
C11	H35	1.089346
C12	C14	1.327793
C12	H37	1.083424
C15	H38	1.095197
C15	C17	1.464837
C15	C16	1.511256
C16	C18	1.388065
C16	C19	1.385661
C18	H39	1.083187
C18	C20	1.386580
C19	H40	1.082142
C19	C21	1.386771
C20	C22	1.391749
C21	C22	1.384386
C21	H41	1.081712
C22	H42	1.082089
C23	C25	1.389060
C23	C24	1.386023
C24	H43	1.082044
C24	C26	1.386956
C25	C27	1.385666
C25	H44	1.082805
C26	C28	1.386385
C26	H45	1.082039
C27	C28	1.388019
C27	H46	1.081998
C28	H47	1.081452

Total SCF energy

	Value	Units
Total Energy	-2050.66102024	Eh
Nuclear Repulsion	2679.88745604	Eh
Electronic Energy	-4730.54847628	Eh
One Electron Energy	-8134.97814856	Eh
Two Electron Energy	3404.42967228	Eh
Potential Energy	-4095.18757629	Eh
Kinetic Energy	2044.52655604	Eh
Virial Ratio	2.00300043
Dispersion correction	-0.023522072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57927	-0.13694	-0.71622
y	-42.11250	41.16313	-0.94936
z	11.02066	-9.77701	1.24365
μ [Debye]			4.37375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66102024	Eh
Final Single Point Energy	-2050.68454231
Nuclear Repulsion	2679.88745604	Eh
Dispersion correction	-0.023522072	Eh

Report data

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