Prallethrin_RS_CONF28_water

Title:	Prallethrin_RS_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409702
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_CONF28_water
O	0.062533	-0.642244	0.931063
O	-1.289599	1.140175	0.855340
O	4.167589	-1.237033	2.881287
C	-3.471775	-0.938791	0.034871
C	-2.876077	-0.518805	-1.270906
C	-1.961713	-0.953454	-0.119714
C	-4.163103	0.057903	0.931273
C	-4.110079	-2.306941	0.085960
C	-2.930323	0.863081	-1.781007
C	-1.073729	-0.020543	0.590347
C	-3.123546	1.219997	-3.056911
C	1.057076	0.058801	1.681632
C	-3.183232	2.669157	-3.438187
C	-3.302198	0.278817	-4.208643
C	1.776346	-0.910502	2.610257
C	2.131686	0.606032	0.772515
C	3.350023	0.201606	1.161815
C	3.237906	-0.717771	2.295920
C	1.793408	1.497732	-0.360532
C	4.678474	0.562337	0.571529
C	5.102282	-0.407109	-0.431229
C	5.430018	-1.212771	-1.260891
H	-2.916192	-1.283759	-2.037817
H	-1.529177	-1.938424	-0.247716
H	-5.225134	0.085999	0.681072
H	-4.082757	-0.247950	1.975833
H	-3.785603	1.072840	0.852869
H	-5.151347	-2.254246	-0.237519
H	-3.596820	-3.020208	-0.559815
H	-4.097165	-2.705372	1.102178
H	-2.826656	1.664037	-1.059292
H	0.597135	0.876933	2.239972
H	1.495785	-1.946153	2.406298
H	1.576057	-0.720653	3.664939
H	-3.049236	3.328047	-2.580745
H	-2.412468	2.911418	-4.174476
H	-4.140988	2.912604	-3.905272
H	-3.246538	-0.773380	-3.939222
H	-4.269804	0.445419	-4.688548
H	-2.545574	0.465591	-4.974589
H	1.163315	0.978385	-1.085952
H	2.678451	1.851272	-0.885078
H	1.227801	2.363826	-0.012808
H	4.641527	1.554947	0.119065
H	5.430466	0.613512	1.362908
H	5.724971	-1.925982	-1.997037

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	1.429662
O1	C10	1.339287
O2	C10	1.209995
O3	C18	1.215154
C4	C6	1.518025
C4	C7	1.508267
C4	C8	1.510588
C4	C5	1.495426
C5	C6	1.533044
C5	H23	1.083936
C5	C9	1.474027
C6	H24	1.083346
C6	C10	1.470723
C7	H25	1.091467
C7	H26	1.091379
C7	H27	1.085703
C8	H30	1.091610
C8	H28	1.091629
C8	H29	1.090509
C9	H31	1.083120
C9	C11	1.338901
C11	C13	1.499666
C11	C14	1.498073
C12	C15	1.522906
C12	C16	1.510213
C12	H32	1.092076
C13	H35	1.089632
C13	H36	1.093110
C13	H37	1.093038
C14	H40	1.092720
C14	H39	1.092852
C14	H38	1.087568
C15	C18	1.507352
C15	H34	1.090189
C15	H33	1.092194
C16	C17	1.341439
C16	C19	1.480998
C17	C20	1.497781
C17	C18	1.464247
C19	H42	1.087860
C19	H43	1.091303
C19	H41	1.092233
C20	H45	1.092882
C20	H44	1.091496
C20	C21	1.457725
C21	C22	1.202015
C22	H46	1.066573

Solvation input


CPCM Dielectric	-0.03968287Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16135706	Eh
Nuclear Repulsion	1758.44230820	Eh
Electronic Energy	-2722.60366526	Eh
One Electron Energy	-4801.85165246	Eh
Two Electron Energy	2079.24798720	Eh
Potential Energy	-1923.93062082	Eh
Kinetic Energy	959.76926376	Eh
Virial Ratio	2.00457620
Dispersion correction	-0.021130110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.45411	24.63288	-1.82123
y	4.56733	-4.23228	0.33505
z	-16.36403	14.96410	-1.39993
μ [Debye]			5.90056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16135706	Eh
Final Single Point Energy	-964.18248717
CPCM Dielectric	-0.03968287	Eh
Nuclear Repulsion	1758.4423082	Eh
Dispersion correction	-0.021130110	Eh

Report data

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