Cypermethrin_beta_CONF289_gas

Title:	Cypermethrin_beta_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457082
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_beta_CONF289_gas
Cl	-1.475718	-0.210604	-0.971227
Cl	-3.916065	-0.709641	-2.438581
O	1.701667	-2.377128	-0.218897
O	0.612172	-2.435095	1.739758
O	0.422872	2.596022	1.510440
N	4.986412	-2.209796	-0.667800
C	-1.335871	-4.398147	0.226170
C	-1.850923	-3.001155	0.211078
C	-0.430489	-3.274641	-0.242791
C	-1.102954	-5.074209	1.554452
C	-1.784759	-5.346607	-0.860278
C	-2.837162	-2.505806	-0.772357
C	0.648822	-2.676975	0.563502
C	-2.754212	-1.300736	-1.321901
C	2.679112	-1.493942	0.324704
C	2.304511	-0.074863	-0.026460
C	3.965209	-1.899069	-0.243934
C	1.594441	0.674101	0.899241
C	2.574148	0.442800	-1.288224
C	1.144244	1.945719	0.562420
C	2.123179	1.710437	-1.610685
C	1.403360	2.468390	-0.698676
C	0.295299	3.957758	1.453895
C	-0.977004	4.494260	1.341706
C	1.407998	4.781592	1.560683
C	-1.137164	5.872597	1.345455
C	1.235625	6.156486	1.555032
C	-0.034461	6.706645	1.447732
H	-1.907865	-2.523055	1.185890
H	-0.256509	-3.241269	-1.311758
H	-2.013452	-5.586305	1.869899
H	-0.822522	-4.377943	2.340506
H	-0.314693	-5.824139	1.472276
H	-1.918832	-4.850294	-1.821961
H	-2.733873	-5.814532	-0.592101
H	-1.052491	-6.142520	-1.000349
H	-3.681371	-3.129612	-1.041054
H	2.744583	-1.612489	1.410060
H	1.369045	0.275534	1.880308
H	3.133067	-0.133960	-2.013726
H	2.326451	2.118991	-2.591383
H	1.050874	3.453509	-0.973715
H	-1.830607	3.834178	1.261087
H	2.396812	4.350895	1.654626
H	-2.130331	6.293614	1.263232
H	2.100112	6.801099	1.642406
H	-0.163054	7.780507	1.448971

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	1.716364
Cl2	C14	1.716470
O3	C15	1.425103
O3	C13	1.345563
O4	C13	1.201427
O5	C23	1.368867
O5	C20	1.357208
N6	C17	1.148507
C7	C9	1.517204
C7	C10	1.508524
C7	C11	1.510446
C7	C8	1.488991
C8	H29	1.087235
C8	C12	1.478236
C8	C9	1.516056
C9	H30	1.083547
C9	C13	1.473847
C10	H32	1.086881
C10	H33	1.091102
C10	H31	1.091218
C11	H36	1.090557
C11	H34	1.090475
C11	H35	1.091646
C12	H37	1.083522
C12	C14	1.327054
C15	C16	1.509115
C15	H38	1.093772
C15	C17	1.463394
C16	C18	1.386387
C16	C19	1.390226
C18	C20	1.390373
C18	H39	1.082659
C19	H40	1.082310
C19	C21	1.383567
C20	C22	1.389492
C21	C22	1.387225
C21	H41	1.081667
C22	H42	1.081828
C23	C25	1.388598
C23	C24	1.385343
C24	C26	1.387616
C24	H43	1.082056
C25	H44	1.082626
C25	C27	1.385669
C26	C28	1.386380
C26	H45	1.081849
C27	C28	1.388275
C27	H46	1.081896
C28	H47	1.081535

Total SCF energy

	Value	Units
Total Energy	-2050.65924706	Eh
Nuclear Repulsion	2840.21939064	Eh
Electronic Energy	-4890.87863771	Eh
One Electron Energy	-8456.02157472	Eh
Two Electron Energy	3565.14293701	Eh
Potential Energy	-4095.20000040	Eh
Kinetic Energy	2044.54075333	Eh
Virial Ratio	2.00299260
Dispersion correction	-0.026069762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66902	-5.11649	-1.44747
y	-6.28103	6.71703	0.43599
z	10.46278	-10.53524	-0.07246
μ [Debye]			3.84688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65924706	Eh
Final Single Point Energy	-2050.68531683
Nuclear Repulsion	2840.21939064	Eh
Dispersion correction	-0.026069762	Eh

Report data

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