Cypermethrin_beta_CONF284_gas

Title:	Cypermethrin_beta_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457080
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_CONF284_gas
Cl	-1.402387	-0.336063	-1.339360
Cl	-3.954826	-0.954483	-2.546168
O	1.754934	-2.407798	-0.347596
O	0.755423	-2.203833	1.644229
O	1.102921	2.715200	1.797070
N	4.885926	-2.009862	-1.349502
C	-1.298082	-4.286750	0.481759
C	-1.789204	-2.891816	0.302939
C	-0.396164	-3.255446	-0.170448
C	-1.019628	-4.785640	1.877971
C	-1.811568	-5.358972	-0.450032
C	-2.818085	-2.513094	-0.688901
C	0.730254	-2.586840	0.506541
C	-2.735568	-1.412943	-1.426686
C	2.752933	-1.476878	0.060387
C	2.263477	-0.068875	-0.179481
C	3.940235	-1.784847	-0.738281
C	1.935031	0.732806	0.898609
C	2.062400	0.381610	-1.481137
C	1.402734	2.001128	0.682761
C	1.530717	1.640888	-1.682824
C	1.193889	2.458130	-0.611276
C	0.633857	3.996261	1.661688
C	1.530423	5.047247	1.543535
C	-0.732927	4.224711	1.677448
C	1.047330	6.343170	1.443396
C	-1.205093	5.525424	1.579067
C	-0.318888	6.585644	1.458240
H	-1.794801	-2.288633	1.207685
H	-0.268722	-3.367046	-1.240710
H	-1.924896	-5.229515	2.295519
H	-0.692386	-3.998292	2.551973
H	-0.249702	-5.558693	1.864881
H	-2.749405	-5.775087	-0.076967
H	-1.094644	-6.177645	-0.523265
H	-1.990862	-4.987221	-1.459344
H	-3.698584	-3.134582	-0.801643
H	3.011470	-1.616192	1.114445
H	2.067802	0.379444	1.913069
H	2.319949	-0.242463	-2.327018
H	1.369531	2.001562	-2.689768
H	0.774938	3.438046	-0.795246
H	2.594558	4.849430	1.536866
H	-1.415974	3.390619	1.772953
H	1.743503	7.166494	1.354226
H	-2.271181	5.708732	1.595448
H	-0.691118	7.598244	1.381174

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	1.716003
Cl2	C14	1.717561
O3	C13	1.345948
O3	C15	1.424452
O4	C13	1.200692
O5	C23	1.370936
O5	C20	1.357008
N6	C17	1.148283
C7	C8	1.489637
C7	C9	1.517372
C7	C10	1.508587
C7	C11	1.510484
C8	H29	1.087394
C8	C12	1.478436
C8	C9	1.515547
C9	H30	1.083585
C9	C13	1.474505
C10	H33	1.091132
C10	H32	1.086868
C10	H31	1.091275
C11	H35	1.090673
C11	H36	1.090438
C11	H34	1.091727
C12	C14	1.327203
C12	H37	1.083622
C15	C16	1.509827
C15	H38	1.094207
C15	C17	1.463694
C16	C18	1.383057
C16	C19	1.392005
C18	C20	1.392326
C18	H39	1.082415
C19	H40	1.082272
C19	C21	1.381718
C20	C22	1.388164
C21	H41	1.081667
C21	C22	1.389083
C22	H42	1.081481
C23	C24	1.386493
C23	C25	1.385834
C24	H43	1.082386
C24	C26	1.386659
C25	C27	1.387254
C25	H44	1.082305
C26	H45	1.081883
C26	C28	1.387648
C27	C28	1.387092
C27	H46	1.081857
C28	H47	1.081597

Total SCF energy

	Value	Units
Total Energy	-2050.65882519	Eh
Nuclear Repulsion	2841.97221994	Eh
Electronic Energy	-4892.63104513	Eh
One Electron Energy	-8459.58467503	Eh
Two Electron Energy	3566.95362990	Eh
Potential Energy	-4095.20286573	Eh
Kinetic Energy	2044.54404054	Eh
Virial Ratio	2.00299078
Dispersion correction	-0.026284635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09996	-3.72806	-1.62810
y	-5.30435	5.66448	0.36012
z	14.02639	-13.71710	0.30928
μ [Debye]			4.31062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65882519	Eh
Final Single Point Energy	-2050.68510983
Nuclear Repulsion	2841.97221994	Eh
Dispersion correction	-0.026284635	Eh

Report data

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