Cypermethrin_zeta_CONF286_gas

Title:	Cypermethrin_zeta_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457958
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_CONF286_gas
Cl	-1.968098	5.326385	-2.996036
Cl	-4.579983	4.416052	-2.178558
O	0.927104	0.669017	0.123284
O	1.754059	2.540948	-0.776941
O	0.001645	-4.141355	1.235283
N	2.011411	-0.563713	-2.837427
C	-0.472234	3.903092	0.973502
C	-0.948147	3.784401	-0.443729
C	-0.403088	2.561486	0.270733
C	0.779260	4.706067	1.233622
C	-1.478765	4.006299	2.095303
C	-2.372158	3.819116	-0.800237
C	0.869577	1.976316	-0.196965
C	-2.891930	4.439293	-1.852932
C	2.089544	-0.041302	-0.274043
C	2.146715	-1.327086	0.510756
C	2.038753	-0.315887	-1.716096
C	1.060261	-2.190506	0.509222
C	3.294669	-1.647608	1.219074
C	1.120845	-3.372220	1.232090
C	3.348362	-2.837034	1.930795
C	2.268860	-3.702377	1.947449
C	0.106348	-5.496004	1.397922
C	-0.661977	-6.092720	2.384548
C	0.912990	-6.261577	0.566161
C	-0.628431	-7.471422	2.533892
C	0.944335	-7.636980	0.732102
C	0.176636	-8.247201	1.714145
H	-0.273778	4.203407	-1.181834
H	-1.131516	1.830778	0.603383
H	1.301007	4.332318	2.116281
H	0.508644	5.745374	1.427234
H	1.475682	4.694007	0.399526
H	-2.344183	3.359093	1.958559
H	-1.842874	5.030472	2.188912
H	-1.015850	3.728689	3.043220
H	-3.070797	3.292536	-0.161821
H	2.989024	0.551596	-0.083621
H	0.161417	-1.957961	-0.047845
H	4.143594	-0.976243	1.218638
H	4.239531	-3.090373	2.488846
H	2.318971	-4.621183	2.516717
H	-1.286186	-5.479116	3.020396
H	1.502973	-5.789193	-0.208974
H	-1.232480	-7.938270	3.300353
H	1.568500	-8.235578	0.082192
H	0.202206	-9.321639	1.834799

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	1.716707
Cl2	C14	1.719330
O3	C13	1.347182
O3	C15	1.419045
O4	C13	1.198954
O5	C23	1.368389
O5	C20	1.358009
N6	C17	1.148716
C7	C8	1.499708
C7	C11	1.510693
C7	C9	1.516104
C7	C10	1.509526
C8	C12	1.468370
C8	H29	1.084038
C8	C9	1.517586
C9	H30	1.084065
C9	C13	1.476767
C10	H32	1.091273
C10	H31	1.091327
C10	H33	1.086676
C11	H36	1.090827
C11	H35	1.090994
C11	H34	1.089276
C12	H37	1.083032
C12	C14	1.327761
C15	C16	1.507454
C15	H38	1.094008
C15	C17	1.468841
C16	C19	1.386451
C16	C18	1.387760
C18	C20	1.386599
C18	H39	1.082738
C19	C21	1.387142
C19	H40	1.082315
C20	C22	1.392365
C21	H41	1.081565
C21	C22	1.383626
C22	H42	1.082027
C23	C24	1.385577
C23	C25	1.388740
C24	C26	1.387173
C24	H43	1.081873
C25	C27	1.385732
C25	H44	1.082618
C26	C28	1.386345
C26	H45	1.081797
C27	H46	1.081797
C27	C28	1.387854
C28	H47	1.081494

Total SCF energy

	Value	Units
Total Energy	-2050.66080036	Eh
Nuclear Repulsion	2621.82208769	Eh
Electronic Energy	-4672.48288805	Eh
One Electron Energy	-8019.02109401	Eh
Two Electron Energy	3346.53820596	Eh
Potential Energy	-4095.18994543	Eh
Kinetic Energy	2044.52914507	Eh
Virial Ratio	2.00299905
Dispersion correction	-0.021988200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16764	-17.02063	0.14701
y	-22.42885	21.67738	-0.75147
z	29.84280	-27.34564	2.49716
μ [Debye]			6.63897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66080036	Eh
Final Single Point Energy	-2050.68278856
Nuclear Repulsion	2621.82208769	Eh
Dispersion correction	-0.021988200	Eh

Report data

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