Cypermethrin_beta_CONF292_gas

Title:	Cypermethrin_beta_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457086
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_CONF292_gas
Cl	-4.661842	-1.772581	0.241066
Cl	-5.115093	-2.133193	-2.585241
O	1.801934	-1.962323	-0.567612
O	0.460565	-1.698732	1.206818
O	1.822739	3.174928	1.748834
N	5.087073	-2.206337	-0.821724
C	-0.995383	-4.132821	-0.176396
C	-1.780264	-2.865899	-0.360224
C	-0.311994	-2.893077	-0.720991
C	-0.729852	-4.602085	1.233122
C	-1.177590	-5.271361	-1.151460
C	-2.777183	-2.718099	-1.430075
C	0.645386	-2.120608	0.098452
C	-4.015054	-2.265987	-1.270974
C	2.838313	-1.246056	0.099554
C	2.731342	0.238693	-0.142117
C	4.092655	-1.789602	-0.426415
C	2.312810	1.063530	0.888074
C	3.015793	0.768725	-1.396268
C	2.196032	2.432929	0.675401
C	2.892132	2.131107	-1.596974
C	2.487766	2.972923	-0.570385
C	1.326208	4.437015	1.561281
C	0.140712	4.638945	0.867279
C	2.010346	5.502888	2.122132
C	-0.354210	5.926127	0.731947
C	1.499349	6.785982	1.988250
C	0.322265	7.002824	1.288833
H	-2.004662	-2.338586	0.560102
H	-0.063492	-2.932690	-1.775793
H	0.202806	-5.167083	1.283634
H	-1.534590	-5.266269	1.551830
H	-0.670185	-3.787455	1.950322
H	-2.060665	-5.857355	-0.892436
H	-0.314166	-5.937220	-1.120394
H	-1.293609	-4.940607	-2.182824
H	-2.494471	-2.998576	-2.437233
H	2.811494	-1.449192	1.174345
H	2.068904	0.655100	1.860451
H	3.347400	0.128545	-2.203657
H	3.124062	2.554871	-2.564780
H	2.412052	4.037728	-0.745096
H	-0.390905	3.796715	0.442856
H	2.930259	5.323697	2.662906
H	-1.278699	6.086489	0.193337
H	2.030530	7.619304	2.428566
H	-0.070558	8.004851	1.182392

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	1.716988
Cl2	C14	1.719017
O3	C13	1.343986
O3	C15	1.425563
O4	C13	1.200256
O5	C23	1.369154
O5	C20	1.357265
N6	C17	1.148392
C7	C9	1.516763
C7	C10	1.509124
C7	C11	1.510041
C7	C8	1.501640
C8	C9	1.512187
C8	C12	1.469787
C8	H29	1.084165
C9	H30	1.084403
C9	C13	1.478097
C10	H33	1.086995
C10	H31	1.091616
C10	H32	1.091017
C11	H34	1.091010
C11	H35	1.090795
C11	H36	1.089298
C12	C14	1.327420
C12	H37	1.083033
C15	C16	1.508087
C15	H38	1.094148
C15	C17	1.464739
C16	C18	1.384492
C16	C19	1.390950
C18	C20	1.390727
C18	H39	1.082507
C19	H40	1.082437
C19	C21	1.382628
C20	C22	1.388771
C21	C22	1.387822
C21	H41	1.081673
C22	H42	1.081696
C23	C25	1.385166
C23	C24	1.388458
C24	C26	1.385677
C24	H43	1.082637
C25	H44	1.082029
C25	C27	1.387578
C26	C28	1.388170
C26	H45	1.081895
C27	C28	1.386265
C27	H46	1.081877
C28	H47	1.081526

Total SCF energy

	Value	Units
Total Energy	-2050.66177743	Eh
Nuclear Repulsion	2674.39705006	Eh
Electronic Energy	-4725.05882749	Eh
One Electron Energy	-8124.11219643	Eh
Two Electron Energy	3399.05336894	Eh
Potential Energy	-4095.19360381	Eh
Kinetic Energy	2044.53182639	Eh
Virial Ratio	2.00299822
Dispersion correction	-0.022602751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78556	-20.52593	-0.74037
y	3.32870	-2.76383	0.56487
z	5.45587	-5.70112	-0.24524
μ [Debye]			2.44777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66177743	Eh
Final Single Point Energy	-2050.68438018
Nuclear Repulsion	2674.39705006	Eh
Dispersion correction	-0.022602751	Eh

Report data

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