Allethrin_RS_CONF213_gas

Title:	Allethrin_RS_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453654
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF213_gas
O	0.227772	0.593462	0.379745
O	0.922176	2.048109	1.918475
O	-4.187132	1.920869	-0.160958
C	2.809997	1.026638	-1.140314
C	3.195188	0.041939	-0.088188
C	2.481431	1.335854	0.305038
C	1.749456	0.694869	-2.162945
C	3.919732	1.875320	-1.721055
C	2.574534	-1.300309	0.032425
C	1.150727	1.371733	0.949937
C	2.553809	-2.030192	1.148682
C	-1.069195	0.590698	0.975919
C	3.083863	-1.539951	2.461120
C	2.000106	-3.422137	1.162416
C	-1.900985	1.829829	0.660806
C	-1.841737	-0.558797	0.382964
C	-3.037382	-0.174267	-0.081980
C	-3.198108	1.283143	0.092124
C	-1.279836	-1.932106	0.404070
C	-4.100535	-1.016630	-0.698516
C	-3.843617	-1.410015	-2.125784
C	-2.764857	-1.131976	-2.844201
H	4.246271	0.059270	0.189016
H	3.124203	2.076377	0.766984
H	1.240070	1.600584	-2.495437
H	2.222525	0.247304	-3.038995
H	0.991008	0.004024	-1.808827
H	4.692045	2.098776	-0.984253
H	4.399845	1.361552	-2.555828
H	3.532273	2.825400	-2.092410
H	2.165692	-1.735379	-0.874623
H	-0.964153	0.450463	2.056767
H	3.940494	-2.138008	2.783159
H	2.327720	-1.638760	3.243746
H	3.393447	-0.497238	2.434423
H	1.179393	-3.515172	1.878248
H	2.761736	-4.142646	1.470741
H	1.629526	-3.727680	0.184592
H	-1.416872	2.452570	-0.094804
H	-2.081055	2.463628	1.527990
H	-1.985215	-2.670152	0.028120
H	-0.373892	-1.989071	-0.201190
H	-0.987517	-2.212508	1.418651
H	-5.049517	-0.474622	-0.653011
H	-4.255027	-1.926083	-0.107932
H	-4.645527	-1.977784	-2.587402
H	-2.682000	-1.460773	-3.870847
H	-1.933401	-0.562836	-2.448127

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335167
O1	C12	1.427429
O2	C10	1.203240
O3	C18	1.203708
C4	C5	1.491634
C4	C8	1.512955
C4	C6	1.514138
C4	C7	1.510163
C5	H23	1.087160
C5	C6	1.529147
C5	C9	1.483708
C6	C10	1.479174
C6	H24	1.083939
C7	H26	1.091592
C7	H25	1.091029
C7	H27	1.085316
C8	H28	1.090540
C8	H30	1.091183
C8	H29	1.091472
C9	H31	1.085898
C9	C11	1.333862
C11	C14	1.498094
C11	C13	1.497928
C12	H32	1.094958
C12	C15	1.525325
C12	C16	1.506571
C13	H35	1.088028
C13	H33	1.093251
C13	H34	1.092712
C14	H37	1.092830
C14	H38	1.089415
C14	H36	1.092996
C15	H40	1.089098
C15	H39	1.092300
C15	C18	1.518154
C16	C19	1.483966
C16	C17	1.339255
C17	C18	1.476546
C17	C20	1.489962
C19	H42	1.091018
C19	H43	1.092452
C19	H41	1.087938
C20	H44	1.093805
C20	C21	1.502615
C20	H45	1.095336
C21	C22	1.325576
C21	H46	1.085593
C22	H48	1.082642
C22	H47	1.081191

Total SCF energy

	Value	Units
Total Energy	-965.39918708	Eh
Nuclear Repulsion	1893.76342547	Eh
Electronic Energy	-2859.16261255	Eh
One Electron Energy	-5073.35786801	Eh
Two Electron Energy	2214.19525546	Eh
Potential Energy	-1926.44744916	Eh
Kinetic Energy	961.04826209	Eh
Virial Ratio	2.00452727
Dispersion correction	-0.026939452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72739	-13.50464	1.22275
y	-14.37155	12.81075	-1.56080
z	-5.50711	5.26441	-0.24270
μ [Debye]			5.07731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39918708	Eh
Final Single Point Energy	-965.42612653
Nuclear Repulsion	1893.76342547	Eh
Dispersion correction	-0.026939452	Eh

Report data

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