Cypermethrin_beta_CONF179_gas

Title:	Cypermethrin_beta_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457034
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_CONF179_gas
Cl	-4.272227	-1.419276	-2.274060
Cl	-3.617953	-3.346117	-4.316386
O	1.265607	-1.656144	0.449518
O	-0.702975	-0.922504	1.222070
O	1.260730	4.289694	0.401791
N	4.398362	-1.218354	1.435581
C	-1.620885	-3.836254	0.482308
C	-2.051298	-2.877203	-0.585871
C	-0.602114	-2.897035	-0.132382
C	-2.138386	-3.607993	1.881929
C	-1.442327	-5.300379	0.155907
C	-2.380123	-3.308930	-1.949534
C	-0.073082	-1.722288	0.589077
C	-3.300109	-2.757925	-2.732341
C	1.907647	-0.535094	1.035267
C	1.843549	0.686777	0.148418
C	3.300071	-0.938163	1.249797
C	1.567820	1.920053	0.715635
C	2.083727	0.572656	-1.215050
C	1.553412	3.055833	-0.086406
C	2.037333	1.707288	-2.007195
C	1.783107	2.950466	-1.450244
C	1.709068	4.666358	1.636786
C	0.845632	5.413246	2.424107
C	2.993489	4.373688	2.078772
C	1.271404	5.867835	3.662589
C	3.401407	4.826043	3.323918
C	2.546113	5.572134	4.121450
H	-2.611320	-2.023605	-0.221677
H	0.110049	-3.367314	-0.800832
H	-2.329712	-2.560987	2.100997
H	-1.430438	-3.984715	2.622297
H	-3.074480	-4.152582	2.014447
H	-0.801385	-5.774775	0.900165
H	-0.984518	-5.474263	-0.817248
H	-2.404109	-5.815328	0.167683
H	-1.834014	-4.145012	-2.367983
H	1.469950	-0.304442	2.012057
H	1.358436	1.997414	1.775659
H	2.305393	-0.389511	-1.657298
H	2.216749	1.628092	-3.070851
H	1.758110	3.840428	-2.064800
H	-0.148890	5.636924	2.061278
H	3.673484	3.802955	1.459299
H	0.596162	6.451494	4.274043
H	4.401446	4.596922	3.667419
H	2.872211	5.923256	5.090862

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	1.716688
Cl2	C14	1.719358
O3	C15	1.418475
O3	C13	1.347568
O4	C13	1.198791
O5	C23	1.366783
O5	C20	1.358827
N6	C17	1.148593
C7	C10	1.509586
C7	C11	1.510656
C7	C8	1.498680
C7	C9	1.515873
C8	C12	1.467682
C8	H29	1.083924
C8	C9	1.518611
C9	C13	1.476621
C9	H30	1.084050
C10	H33	1.091059
C10	H32	1.091446
C10	H31	1.086654
C11	H36	1.091025
C11	H35	1.089429
C11	H34	1.090770
C12	C14	1.327693
C12	H37	1.082759
C15	C17	1.465378
C15	H38	1.094942
C15	C16	1.511151
C16	C19	1.389156
C16	C18	1.385183
C18	H39	1.083272
C18	C20	1.390494
C19	H40	1.081889
C19	C21	1.384571
C20	C22	1.387053
C21	H41	1.081585
C21	C22	1.385755
C22	H42	1.081821
C23	C25	1.389512
C23	C24	1.386808
C24	H43	1.082012
C24	C26	1.386279
C25	C27	1.386150
C25	H44	1.082532
C26	C28	1.386678
C26	H45	1.081890
C27	H46	1.081928
C27	C28	1.387169
C28	H47	1.081382

Total SCF energy

	Value	Units
Total Energy	-2050.66103188	Eh
Nuclear Repulsion	2689.62668078	Eh
Electronic Energy	-4740.28771265	Eh
One Electron Energy	-8154.53390952	Eh
Two Electron Energy	3414.24619687	Eh
Potential Energy	-4095.19324077	Eh
Kinetic Energy	2044.53220890	Eh
Virial Ratio	2.00299767
Dispersion correction	-0.022757302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49482	-16.05462	-0.55980
y	2.43224	-2.70188	-0.26964
z	25.07121	-24.93201	0.13920
μ [Debye]			1.61850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66103188	Eh
Final Single Point Energy	-2050.68378918
Nuclear Repulsion	2689.62668078	Eh
Dispersion correction	-0.022757302	Eh

Report data

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