Cypermethrin_beta_CONF305_gas

Title:	Cypermethrin_beta_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457095
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_CONF305_gas
Cl	-1.121076	0.026364	-0.968568
Cl	-3.756715	-0.213346	-2.128931
O	1.843983	-2.438852	-0.405725
O	0.964019	-2.333791	1.652534
O	1.351967	2.650784	1.619090
N	5.014467	-2.379407	-1.382942
C	-1.337677	-4.097382	0.403883
C	-1.694238	-2.650964	0.395632
C	-0.366179	-3.093121	-0.186673
C	-1.046753	-4.770094	1.722601
C	-1.994610	-5.009510	-0.605305
C	-2.718685	-2.068963	-0.497929
C	0.851182	-2.604376	0.487849
C	-2.556828	-0.905252	-1.114765
C	2.933798	-1.612612	-0.003352
C	2.578911	-0.169777	-0.269862
C	4.090476	-2.052258	-0.784846
C	2.159092	0.628901	0.781151
C	2.559352	0.316271	-1.573098
C	1.721241	1.926002	0.533086
C	2.126561	1.608392	-1.806559
C	1.704409	2.421651	-0.764090
C	0.557796	3.755567	1.463282
C	1.052590	4.981435	1.877786
C	-0.728818	3.643347	0.952716
C	0.247255	6.107624	1.786526
C	-1.520012	4.777343	0.858996
C	-1.037272	6.010970	1.274049
H	-1.600567	-2.150050	1.356181
H	-0.298783	-3.102528	-1.268117
H	-0.353567	-5.601418	1.585825
H	-1.969854	-5.176325	2.139297
H	-0.617921	-4.093772	2.457548
H	-1.362388	-5.874913	-0.807216
H	-2.186525	-4.513246	-1.557167
H	-2.948414	-5.379500	-0.224221
H	-3.657779	-2.591013	-0.639265
H	3.166589	-1.761692	1.055028
H	2.150703	0.252223	1.795859
H	2.882654	-0.305156	-2.398141
H	2.115182	1.997086	-2.815857
H	1.373237	3.431028	-0.967980
H	2.057414	5.046505	2.273827
H	-1.109042	2.679888	0.636706
H	0.631286	7.064888	2.113141
H	-2.524186	4.693283	0.465281
H	-1.661760	6.891029	1.201946

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	1.717750
Cl2	C14	1.716682
O3	C13	1.345930
O3	C15	1.425578
O4	C13	1.201016
O5	C23	1.369500
O5	C20	1.356863
N6	C17	1.148262
C7	C8	1.489741
C7	C10	1.508707
C7	C11	1.510629
C7	C9	1.516939
C8	C9	1.516022
C8	C12	1.478739
C8	H29	1.087356
C9	H30	1.083583
C9	C13	1.475066
C10	H33	1.086948
C10	H31	1.091015
C10	H32	1.091226
C11	H34	1.090594
C11	H35	1.090482
C11	H36	1.091723
C12	H37	1.083702
C12	C14	1.326992
C15	C16	1.509551
C15	H38	1.093885
C15	C17	1.463532
C16	C18	1.385194
C16	C19	1.391060
C18	C20	1.391302
C18	H39	1.082400
C19	H40	1.082308
C19	C21	1.382530
C20	C22	1.388746
C21	H41	1.081617
C21	C22	1.387928
C22	H42	1.081706
C23	C24	1.385419
C23	C25	1.388757
C24	H43	1.082014
C24	C26	1.387514
C25	H44	1.082906
C25	C27	1.385900
C26	H45	1.081902
C26	C28	1.386356
C27	C28	1.388216
C27	H46	1.081870
C28	H47	1.081521

Total SCF energy

	Value	Units
Total Energy	-2050.65909014	Eh
Nuclear Repulsion	2883.52968140	Eh
Electronic Energy	-4934.18877153	Eh
One Electron Energy	-8542.49197336	Eh
Two Electron Energy	3608.30320182	Eh
Potential Energy	-4095.19451724	Eh
Kinetic Energy	2044.53542710	Eh
Virial Ratio	2.00299514
Dispersion correction	-0.027201696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69858	-1.06958	-1.76817
y	-7.88361	8.22067	0.33706
z	10.84328	-10.70489	0.13839
μ [Debye]			4.58875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65909014	Eh
Final Single Point Energy	-2050.68629183
Nuclear Repulsion	2883.5296814	Eh
Dispersion correction	-0.027201696	Eh

Report data

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