Cypermethrin_zeta_CONF320_gas

Title:	Cypermethrin_zeta_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421208
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF320_gas
Cl	-2.980729	3.860263	0.768359
Cl	-3.230209	6.513125	-0.342281
O	0.313518	0.985958	0.822532
O	-1.011369	0.409781	-0.886415
O	1.762046	-4.578122	-0.890130
N	1.144250	-0.417157	3.707898
C	0.264227	3.079185	-2.027258
C	-1.181727	3.254141	-1.694571
C	-0.259728	2.673587	-0.656947
C	0.663793	2.033441	-3.039058
C	1.156155	4.297240	-2.035366
C	-1.769289	4.598998	-1.505621
C	-0.392633	1.249497	-0.295701
C	-2.554866	4.941168	-0.493522
C	0.377935	-0.372645	1.210428
C	1.352875	-1.169149	0.371141
C	0.807444	-0.371979	2.610971
C	1.075903	-2.502354	0.118797
C	2.521903	-0.588557	-0.102152
C	1.985371	-3.270405	-0.598181
C	3.404033	-1.356981	-0.845322
C	3.148812	-2.696224	-1.090386
C	1.126244	-5.376242	0.021038
C	1.464331	-5.361939	1.368820
C	0.159586	-6.247916	-0.455722
C	0.816712	-6.223978	2.239027
C	-0.471445	-7.113895	0.424810
C	-0.152036	-7.102007	1.774061
H	-1.852162	2.529012	-2.150007
H	0.042181	3.319813	0.159296
H	0.679011	2.476833	-4.036323
H	-0.014203	1.183518	-3.065633
H	1.666559	1.654773	-2.832055
H	1.126392	4.789538	-3.009483
H	2.191620	4.013802	-1.841672
H	0.868515	5.032196	-1.283160
H	-1.573517	5.352541	-2.259888
H	-0.612075	-0.838846	1.160181
H	0.153273	-2.942972	0.477065
H	2.748181	0.448680	0.105214
H	4.314850	-0.912958	-1.224093
H	3.843544	-3.300882	-1.658049
H	2.226302	-4.687738	1.738739
H	-0.088395	-6.246816	-1.508930
H	1.078528	-6.209761	3.288654
H	-1.223974	-7.795533	0.051247
H	-0.651306	-7.773951	2.458717

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	1.715243
Cl2	C14	1.717560
O3	C15	1.414360
O3	C13	1.348535
O4	C13	1.198708
O5	C23	1.368016
O5	C20	1.358393
N6	C17	1.148359
C7	C10	1.508964
C7	C9	1.522101
C7	C8	1.494012
C7	C11	1.509722
C8	C9	1.504589
C8	C12	1.479720
C8	H29	1.087528
C9	H30	1.083979
C9	C13	1.475193
C10	H31	1.091497
C10	H33	1.091686
C10	H32	1.087545
C11	H36	1.090280
C11	H35	1.090891
C11	H34	1.091855
C12	H37	1.084008
C12	C14	1.326106
C15	H38	1.095440
C15	C16	1.513053
C15	C17	1.464923
C16	C19	1.388423
C16	C18	1.384856
C18	C20	1.389637
C18	H39	1.083396
C19	H40	1.081694
C19	C21	1.385976
C20	C22	1.387640
C21	C22	1.385195
C21	H41	1.081763
C22	H42	1.081899
C23	C24	1.389613
C23	C25	1.386197
C24	H43	1.082583
C24	C26	1.385562
C25	C27	1.386887
C25	H44	1.082009
C26	H45	1.081881
C26	C28	1.387660
C27	H46	1.081887
C27	C28	1.386594
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.65883096	Eh
Nuclear Repulsion	2723.13881330	Eh
Electronic Energy	-4773.79764426	Eh
One Electron Energy	-8221.61610858	Eh
Two Electron Energy	3447.81846433	Eh
Potential Energy	-4095.20343795	Eh
Kinetic Energy	2044.54460699	Eh
Virial Ratio	2.00299051
Dispersion correction	-0.024686857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.70314	-22.28322	0.41991
y	-23.89775	24.00578	0.10803
z	-14.30344	12.83587	-1.46758
μ [Debye]			3.88968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65883096	Eh
Final Single Point Energy	-2050.68351781
Nuclear Repulsion	2723.1388133	Eh
Dispersion correction	-0.024686857	Eh

Report data

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