Cypermethrin_zeta_CONF4_gas

Title:	Cypermethrin_zeta_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457999
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_CONF4_gas
Cl	-1.566170	0.023644	1.781531
Cl	-4.396363	0.466438	1.570154
O	1.920933	1.548867	0.745928
O	1.486860	1.373060	-1.438355
O	0.853033	-3.378898	0.338805
N	4.748762	2.424724	-0.916995
C	-0.861454	3.334509	-0.858089
C	-1.373627	1.934893	-0.755682
C	-0.147952	2.329656	0.031605
C	-0.259789	3.805120	-2.159341
C	-1.595406	4.423926	-0.111595
C	-2.657973	1.611459	-0.100574
C	1.138639	1.713625	-0.344426
C	-2.833091	0.811164	0.941752
C	3.176366	0.930437	0.545155
C	3.094132	-0.507811	0.068182
C	4.035709	1.760887	-0.308968
C	1.996680	-1.277743	0.422310
C	4.136777	-1.078059	-0.650247
C	1.925986	-2.602942	0.015728
C	4.071902	-2.413642	-1.013659
C	2.963897	-3.181920	-0.696408
C	-0.403422	-2.952136	0.014308
C	-1.444716	-3.423164	0.801814
C	-0.660306	-2.122143	-1.071050
C	-2.747126	-3.056061	0.505471
C	-1.970138	-1.766187	-1.353709
C	-3.018346	-2.223892	-0.570292
H	-1.158993	1.312241	-1.621754
H	-0.277022	2.488314	1.094955
H	0.485923	4.581931	-1.984035
H	-1.043896	4.237372	-2.783680
H	0.215870	3.008730	-2.724651
H	-2.414413	4.818280	-0.716078
H	-0.922059	5.252527	0.111549
H	-2.018245	4.074543	0.830545
H	-3.552337	2.033179	-0.545643
H	3.631563	0.940513	1.540280
H	1.179167	-0.856830	0.993553
H	4.994700	-0.486828	-0.942427
H	4.885392	-2.854200	-1.573938
H	2.895089	-4.217867	-1.000090
H	-1.227577	-4.069292	1.642152
H	0.144984	-1.753868	-1.693558
H	-3.554826	-3.417261	1.127967
H	-2.168943	-1.126101	-2.203560
H	-4.035427	-1.932461	-0.793387

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	1.711872
Cl2	C14	1.719751
O3	C13	1.352036
O3	C15	1.413817
O4	C13	1.197465
O5	C20	1.362980
O5	C23	1.366054
N6	C17	1.148399
C7	C8	1.493899
C7	C11	1.510883
C7	C10	1.508884
C7	C9	1.519990
C8	H29	1.088046
C8	C12	1.477606
C8	C9	1.509284
C9	H30	1.082841
C9	C13	1.475198
C10	H31	1.090988
C10	H33	1.086307
C10	H32	1.091542
C11	H36	1.090178
C11	H35	1.090765
C11	H34	1.091644
C12	H37	1.084353
C12	C14	1.325738
C15	C17	1.468892
C15	H38	1.094340
C15	C16	1.517506
C16	C19	1.388680
C16	C18	1.386580
C18	C20	1.387969
C18	H39	1.082503
C19	H40	1.082107
C19	C21	1.385662
C20	C22	1.385501
C21	C22	1.385126
C21	H41	1.081559
C22	H42	1.081732
C23	C24	1.387922
C23	C25	1.390280
C24	H43	1.082035
C24	C26	1.385228
C25	C27	1.386456
C25	H44	1.082421
C26	H45	1.081825
C26	C28	1.386842
C27	H46	1.082349
C27	C28	1.386354
C28	H47	1.081276

Total SCF energy

	Value	Units
Total Energy	-2050.65458359	Eh
Nuclear Repulsion	3016.77252430	Eh
Electronic Energy	-5067.42710789	Eh
One Electron Energy	-8809.19614648	Eh
Two Electron Energy	3741.76903859	Eh
Potential Energy	-4095.21210716	Eh
Kinetic Energy	2044.55752357	Eh
Virial Ratio	2.00298209
Dispersion correction	-0.032006246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46056	-5.54254	-1.08199
y	10.31990	-10.32554	-0.00564
z	-15.38953	15.80028	0.41075
μ [Debye]			2.94173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65458359	Eh
Final Single Point Energy	-2050.68658984
Nuclear Repulsion	3016.7725243	Eh
Dispersion correction	-0.032006246	Eh

Report data

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