Cypermethrin_beta_CONF221_gas

Title:	Cypermethrin_beta_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457054
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_CONF221_gas
Cl	-4.654809	-0.697956	-1.050728
Cl	-4.493956	-1.946269	-3.645562
O	1.589902	-1.783207	0.191378
O	-0.116038	-0.821902	1.279577
O	1.917288	3.903728	0.134428
N	4.703074	-2.314024	1.168314
C	-1.507406	-3.507572	0.311707
C	-2.025740	-2.305237	-0.423920
C	-0.534359	-2.540387	-0.334500
C	-1.669453	-3.540852	1.811540
C	-1.602402	-4.875324	-0.321615
C	-2.689419	-2.409306	-1.729864
C	0.286980	-1.612931	0.472105
C	-3.796039	-1.767394	-2.084520
C	2.513401	-0.923889	0.854849
C	2.750898	0.333240	0.055993
C	3.738330	-1.709501	1.018554
C	2.219251	1.531605	0.515647
C	3.449505	0.279196	-1.141586
C	2.401506	2.690022	-0.230395
C	3.617125	1.440723	-1.878962
C	3.100603	2.643507	-1.431542
C	1.329825	4.049454	1.365638
C	-0.050718	3.998002	1.468228
C	2.120041	4.281843	2.481119
C	-0.646522	4.189206	2.706167
C	1.513714	4.470051	3.713778
C	0.131819	4.423038	3.830084
H	-2.388474	-1.509684	0.216883
H	-0.038155	-2.915644	-1.222614
H	-0.873901	-4.129636	2.272281
H	-2.619039	-4.014133	2.065749
H	-1.661898	-2.551879	2.263770
H	-0.876661	-5.551821	0.131609
H	-1.409834	-4.867611	-1.393698
H	-2.595795	-5.299300	-0.167285
H	-2.248168	-3.054728	-2.479327
H	2.147291	-0.666930	1.853289
H	1.657657	1.550044	1.440690
H	3.870001	-0.654154	-1.493538
H	4.164077	1.412021	-2.811724
H	3.235380	3.552214	-2.003278
H	-0.649545	3.815178	0.585670
H	3.197018	4.322787	2.380715
H	-1.724341	4.152664	2.790854
H	2.125728	4.656798	4.586137
H	-0.336821	4.572621	4.793287

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	1.717530
Cl2	C14	1.719284
O3	C15	1.425297
O3	C13	1.343654
O4	C13	1.200067
O5	C20	1.356704
O5	C23	1.371943
N6	C17	1.148306
C7	C10	1.508929
C7	C11	1.510254
C7	C9	1.516526
C7	C8	1.501808
C8	C12	1.468601
C8	H29	1.084024
C8	C9	1.512451
C9	H30	1.084335
C9	C13	1.478304
C10	H33	1.087491
C10	H32	1.091023
C10	H31	1.091720
C11	H34	1.090761
C11	H35	1.089268
C11	H36	1.091056
C12	C14	1.327569
C12	H37	1.083036
C15	C17	1.464389
C15	H38	1.094051
C15	C16	1.508293
C16	C18	1.389248
C16	C19	1.387504
C18	H39	1.082327
C18	C20	1.389865
C19	C21	1.385989
C19	H40	1.082511
C20	C22	1.390559
C21	H41	1.081677
C21	C22	1.383354
C22	H42	1.082033
C23	C25	1.386630
C23	C24	1.385305
C24	H43	1.082094
C24	C26	1.387096
C25	H44	1.082422
C25	C27	1.386544
C26	H45	1.081758
C26	C28	1.386968
C27	C28	1.387577
C27	H46	1.081871
C28	H47	1.081554

Total SCF energy

	Value	Units
Total Energy	-2050.66187109	Eh
Nuclear Repulsion	2729.71327707	Eh
Electronic Energy	-4780.37514816	Eh
One Electron Energy	-8234.80901559	Eh
Two Electron Energy	3454.43386744	Eh
Potential Energy	-4095.19161306	Eh
Kinetic Energy	2044.52974198	Eh
Virial Ratio	2.00299929
Dispersion correction	-0.023062797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.06756	-16.78412	-0.71657
y	-3.07695	3.15709	0.08014
z	18.48889	-18.40426	0.08463
μ [Debye]			1.84530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66187109	Eh
Final Single Point Energy	-2050.68493388
Nuclear Repulsion	2729.71327707	Eh
Dispersion correction	-0.023062797	Eh

Report data

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