Prallethrin_RS_CONF24_gas

Title:	Prallethrin_RS_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445751
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF24_gas
O	-0.021014	-0.721922	1.118888
O	-1.276232	1.128296	1.001817
O	4.117190	-1.287805	3.084901
C	-3.551366	-0.737954	0.017506
C	-2.765770	-0.489572	-1.231972
C	-2.051181	-0.936984	0.047098
C	-4.219832	0.401004	0.747033
C	-4.359350	-2.014498	0.065379
C	-2.574360	0.849257	-1.818227
C	-1.120519	-0.041281	0.762472
C	-2.689437	1.160822	-3.112529
C	1.015992	-0.037198	1.819551
C	-2.466594	2.569983	-3.576485
C	-3.043656	0.202179	-4.209212
C	1.723483	-0.995784	2.768961
C	2.092965	0.441089	0.873351
C	3.305836	0.030062	1.263792
C	3.198982	-0.818961	2.463037
C	1.761706	1.293567	-0.296243
C	4.635742	0.342254	0.644144
C	4.763819	-0.162405	-0.716554
C	4.860128	-0.572756	-1.839889
H	-2.818805	-1.294179	-1.956617
H	-1.719244	-1.968416	0.034907
H	-4.358735	0.149064	1.799729
H	-3.671596	1.335734	0.703783
H	-5.207642	0.571090	0.315568
H	-4.508685	-2.344239	1.095095
H	-5.343231	-1.860712	-0.381315
H	-3.874843	-2.828646	-0.475507
H	-2.323212	1.650879	-1.134792
H	0.592604	0.819499	2.350982
H	1.438601	-2.029677	2.563453
H	1.514582	-0.804706	3.821552
H	-3.360367	2.971736	-4.060735
H	-2.202638	3.235099	-2.755442
H	-1.664560	2.617164	-4.317644
H	-3.953581	0.527316	-4.719249
H	-2.257186	0.175907	-4.967298
H	-3.209497	-0.817781	-3.870811
H	1.174921	0.732872	-1.027175
H	2.652903	1.654408	-0.804699
H	1.152896	2.146668	0.005500
H	4.806628	1.422934	0.643862
H	5.422138	-0.090527	1.267497
H	4.949118	-0.944841	-2.831561

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	C12	1.426589
O1	C10	1.341348
O2	C10	1.203928
O3	C18	1.204008
C4	C6	1.513619
C4	C8	1.511521
C4	C5	1.496680
C4	C7	1.508735
C5	H23	1.084120
C5	C6	1.531938
C5	C9	1.474041
C6	H24	1.083597
C6	C10	1.476542
C7	H26	1.084506
C7	H27	1.091265
C7	H25	1.091300
C8	H28	1.091488
C8	H29	1.091425
C8	H30	1.090936
C9	H31	1.082939
C9	C11	1.336238
C11	C14	1.499060
C11	C13	1.500216
C12	C16	1.511266
C12	H32	1.093438
C12	C15	1.523420
C13	H37	1.093070
C13	H36	1.089111
C13	H35	1.093039
C14	H39	1.092666
C14	H38	1.092619
C14	H40	1.087353
C15	C18	1.517219
C15	H34	1.089999
C15	H33	1.091937
C16	C17	1.338822
C16	C19	1.484723
C17	C20	1.500026
C17	C18	1.473243
C19	H42	1.087642
C19	H43	1.090633
C19	H41	1.092226
C20	H44	1.094108
C20	H45	1.092834
C20	C21	1.456909
C21	C22	1.199810
C22	H46	1.062911

Total SCF energy

	Value	Units
Total Energy	-964.14798448	Eh
Nuclear Repulsion	1769.13786421	Eh
Electronic Energy	-2733.28584870	Eh
One Electron Energy	-4822.89390250	Eh
Two Electron Energy	2089.60805380	Eh
Potential Energy	-1923.96537823	Eh
Kinetic Energy	959.81739374	Eh
Virial Ratio	2.00451189
Dispersion correction	-0.021517485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09643	23.84703	-1.24940
y	4.94587	-4.77387	0.17200
z	-17.50006	16.51265	-0.98741
μ [Debye]			4.07130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14798448	Eh
Final Single Point Energy	-964.16950197
Nuclear Repulsion	1769.13786421	Eh
Dispersion correction	-0.021517485	Eh

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