Allethrin_RS_CONF194_gas

Title:	Allethrin_RS_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453644
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_CONF194_gas
O	0.189999	0.643780	0.550488
O	0.845982	2.347153	1.831294
O	-4.031925	1.927659	-0.732506
C	2.769810	1.113770	-1.035583
C	3.058613	0.026757	-0.053868
C	2.451886	1.343814	0.429579
C	1.680352	0.957341	-2.069160
C	3.950396	1.899373	-1.559626
C	2.354511	-1.276478	-0.052908
C	1.102373	1.504732	1.011563
C	2.516062	-2.224838	0.871845
C	-1.141005	0.790116	1.049967
C	3.360300	-2.047262	2.097797
C	1.863028	-3.567113	0.737263
C	-1.901764	1.963698	0.439614
C	-1.908557	-0.436097	0.629132
C	-3.018161	-0.127465	-0.053590
C	-3.125026	1.336863	-0.205777
C	-1.423956	-1.787582	1.003861
C	-4.034139	-1.052952	-0.626965
C	-3.646400	-1.662094	-1.944842
C	-2.494633	-1.505474	-2.581739
H	4.105002	-0.051869	0.227218
H	3.146998	2.000328	0.940070
H	1.298140	1.935023	-2.368440
H	2.090634	0.480988	-2.961525
H	0.834154	0.364088	-1.736380
H	3.648875	2.903318	-1.863176
H	4.737537	2.002962	-0.811907
H	4.385494	1.404200	-2.429687
H	1.713947	-1.493583	-0.901339
H	-1.105800	0.860843	2.141615
H	2.819080	-2.376836	2.987644
H	3.660787	-1.014294	2.262742
H	4.265675	-2.658288	2.042732
H	1.288097	-3.655744	-0.184170
H	1.191512	-3.768303	1.576209
H	2.609065	-4.365921	0.740559
H	-1.314506	2.481247	-0.321467
H	-2.190319	2.712999	1.176379
H	-0.421946	-1.959715	0.609628
H	-1.348251	-1.879734	2.090266
H	-2.076833	-2.575471	0.634325
H	-4.972884	-0.507623	-0.760823
H	-4.259718	-1.858014	0.080037
H	-4.412213	-2.284501	-2.397118
H	-2.316006	-1.986568	-3.533360
H	-1.692812	-0.892953	-2.189055

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	1.336508
O1	C12	1.429148
O2	C10	1.203066
O3	C18	1.203723
C4	C8	1.511812
C4	C5	1.492906
C4	C6	1.516804
C4	C7	1.509858
C5	H23	1.086334
C5	C6	1.528554
C5	C9	1.481277
C6	C10	1.478440
C6	H24	1.083878
C7	H26	1.091585
C7	H25	1.091566
C7	H27	1.085699
C8	H29	1.090599
C8	H28	1.091313
C8	H30	1.091564
C9	C11	1.334411
C9	H31	1.085031
C11	C13	1.499076
C11	C14	1.498755
C12	C16	1.506598
C12	C15	1.525968
C12	H32	1.094503
C13	H34	1.088358
C13	H35	1.093658
C13	H33	1.092413
C14	H38	1.093012
C14	H36	1.089697
C14	H37	1.093271
C15	H40	1.089742
C15	H39	1.091775
C15	C18	1.518493
C16	C17	1.338874
C16	C19	1.483837
C17	C18	1.476089
C17	C20	1.489126
C19	H42	1.092931
C19	H41	1.090446
C19	H43	1.087922
C20	H45	1.094926
C20	C21	1.502729
C20	H44	1.093866
C21	C22	1.325419
C21	H46	1.085548
C22	H48	1.082728
C22	H47	1.081176

Total SCF energy

	Value	Units
Total Energy	-965.39977768	Eh
Nuclear Repulsion	1892.07400699	Eh
Electronic Energy	-2857.47378467	Eh
One Electron Energy	-5069.98988497	Eh
Two Electron Energy	2212.51610030	Eh
Potential Energy	-1926.44535593	Eh
Kinetic Energy	961.04557825	Eh
Virial Ratio	2.00453069
Dispersion correction	-0.026475481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92287	-13.77071	1.15216
y	-15.53978	13.95183	-1.58795
z	-4.49065	4.57505	0.08439
μ [Debye]			4.99137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39977768	Eh
Final Single Point Energy	-965.42625316
Nuclear Repulsion	1892.07400699	Eh
Dispersion correction	-0.026475481	Eh

Report data

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