Cypermethrin_CONF170_gas

Title:	Cypermethrin_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456633
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_CONF170_gas
Cl	-3.442056	-4.826062	-1.302359
Cl	-2.488125	-7.111921	0.173997
O	1.646054	-1.198810	0.372672
O	-0.183508	-0.923434	-0.884482
O	0.268790	4.171125	-1.302260
N	4.833242	-0.363013	0.116386
C	-1.440533	-2.255556	1.713878
C	-1.488087	-3.178570	0.529100
C	-0.183708	-2.515155	0.906446
C	-2.158725	-0.932420	1.605748
C	-1.453724	-2.822564	3.113247
C	-1.618559	-4.634631	0.670006
C	0.376899	-1.475863	0.019732
C	-2.411238	-5.410580	-0.059323
C	2.268921	-0.131213	-0.328406
C	1.774404	1.217049	0.139326
C	3.703480	-0.275913	-0.069976
C	1.250576	2.109977	-0.779861
C	1.851886	1.557824	1.484400
C	0.807983	3.356218	-0.357313
C	1.394316	2.797739	1.896775
C	0.871803	3.703622	0.985747
C	0.490893	5.519056	-1.248154
C	-0.581815	6.352762	-1.525404
C	1.748880	6.048104	-0.986967
C	-0.391607	7.725979	-1.546810
C	1.921786	7.423312	-1.001998
C	0.856982	8.267594	-1.281191
H	-1.963899	-2.755732	-0.348421
H	0.560536	-3.127385	1.403758
H	-1.669240	-0.174671	2.219857
H	-3.181751	-1.041760	1.967995
H	-2.208696	-0.554854	0.587543
H	-0.872411	-3.738471	3.211414
H	-2.474837	-3.043635	3.427083
H	-1.038442	-2.098909	3.815895
H	-1.018463	-5.133707	1.420739
H	2.108398	-0.230667	-1.406967
H	1.170475	1.845847	-1.826774
H	2.269520	0.865735	2.204243
H	1.445014	3.068815	2.942727
H	0.516258	4.669278	1.320843
H	-1.553125	5.922539	-1.730146
H	2.588172	5.396442	-0.780493
H	-1.228605	8.374790	-1.767710
H	2.901870	7.835014	-0.801081
H	1.001426	9.339185	-1.295814

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	1.717378
Cl2	C14	1.718985
O3	C13	1.346135
O3	C15	1.420999
O4	C13	1.198681
O5	C23	1.367178
O5	C20	1.359311
N6	C17	1.148338
C7	C10	1.509364
C7	C11	1.509936
C7	C9	1.516228
C7	C8	1.502636
C8	C12	1.468670
C8	H29	1.084081
C8	C9	1.511262
C9	C13	1.476709
C9	H30	1.084456
C10	H31	1.091288
C10	H33	1.087104
C10	H32	1.090761
C11	H35	1.090888
C11	H34	1.089242
C11	H36	1.090802
C12	H37	1.082955
C12	C14	1.327538
C15	H38	1.094967
C15	C17	1.464815
C15	C16	1.510341
C16	C19	1.389732
C16	C18	1.384421
C18	H39	1.082685
C18	C20	1.388363
C19	C21	1.384490
C19	H40	1.082395
C20	C22	1.388731
C21	C22	1.386945
C21	H41	1.081697
C22	H42	1.082217
C23	C25	1.389475
C23	C24	1.386591
C24	C26	1.386493
C24	H43	1.081875
C25	C27	1.386117
C25	H44	1.082454
C26	H45	1.081812
C26	C28	1.386678
C27	H46	1.081865
C27	C28	1.387288
C28	H47	1.081381

Total SCF energy

	Value	Units
Total Energy	-2050.66085852	Eh
Nuclear Repulsion	2657.86514579	Eh
Electronic Energy	-4708.52600432	Eh
One Electron Energy	-8090.94106540	Eh
Two Electron Energy	3382.41506108	Eh
Potential Energy	-4095.20006939	Eh
Kinetic Energy	2044.53921087	Eh
Virial Ratio	2.00299415
Dispersion correction	-0.023297694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48877	-7.37736	-0.88858
y	39.17558	-38.14237	1.03321
z	15.37606	-14.32991	1.04615
μ [Debye]			4.36682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66085852	Eh
Final Single Point Energy	-2050.68415622
Nuclear Repulsion	2657.86514579	Eh
Dispersion correction	-0.023297694	Eh

Report data

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