Prallethrin_RS_CONF82_water

Title:	Prallethrin_RS_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462691
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF82_water
O	-0.470140	-0.420331	0.841457
O	-1.544951	-0.182358	2.787065
O	3.834131	-1.518494	-0.228122
C	-2.859838	0.818470	-0.500598
C	-3.069729	-0.659130	-0.547637
C	-2.782081	0.011598	0.789357
C	-1.638890	1.473378	-1.101096
C	-4.091955	1.685674	-0.611427
C	-2.131927	-1.637872	-1.157684
C	-1.555169	-0.202143	1.574239
C	-1.820848	-1.711374	-2.453816
C	0.784058	-0.716306	1.460254
C	-0.889260	-2.769766	-2.962377
C	-2.348964	-0.777785	-3.497986
C	1.558669	-1.699871	0.593479
C	1.646208	0.520191	1.517474
C	2.825152	0.326781	0.908058
C	2.882712	-1.023335	0.342484
C	1.180091	1.749623	2.199682
C	3.956941	1.303112	0.789410
C	3.627481	2.423793	-0.082180
C	3.347559	3.351130	-0.793656
H	-4.113851	-0.957008	-0.618658
H	-3.638347	0.122988	1.443750
H	-1.911103	1.927917	-2.054870
H	-1.270978	2.274939	-0.456987
H	-0.817817	0.789293	-1.293527
H	-4.334676	1.867001	-1.660610
H	-4.961562	1.223047	-0.143528
H	-3.931615	2.655191	-0.135877
H	-1.718148	-2.391676	-0.494292
H	0.623543	-1.107187	2.467042
H	1.058000	-1.881452	-0.360889
H	1.703155	-2.667884	1.073738
H	-0.530626	-3.420079	-2.164809
H	-1.375091	-3.394261	-3.716145
H	-0.019511	-2.321028	-3.448868
H	-2.831269	-1.343170	-4.299479
H	-3.074617	-0.064369	-3.112293
H	-1.537024	-0.215936	-3.965998
H	1.974715	2.483396	2.316761
H	0.777180	1.515586	3.185354
H	0.374588	2.220632	1.630710
H	4.229988	1.684623	1.776405
H	4.843332	0.795510	0.403266
H	3.105448	4.180082	-1.419902

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	1.429519
O1	C10	1.327352
O2	C10	1.213030
O3	C18	1.214896
C4	C6	1.523507
C4	C7	1.510039
C4	C8	1.510774
C4	C5	1.493174
C5	C9	1.486461
C5	H23	1.088102
C5	C6	1.523211
C6	H24	1.083434
C6	C10	1.472086
C7	H27	1.085893
C7	H25	1.091050
C7	H26	1.092124
C8	H28	1.092052
C8	H30	1.091705
C8	H29	1.090491
C9	C11	1.334965
C9	H31	1.086058
C11	C14	1.496925
C11	C13	1.498894
C12	C16	1.508477
C12	C15	1.522735
C12	H32	1.091868
C13	H36	1.092791
C13	H37	1.092933
C13	H35	1.089789
C14	H40	1.092683
C14	H38	1.093009
C14	H39	1.088253
C15	H34	1.090217
C15	H33	1.092913
C15	C18	1.507909
C16	C19	1.481275
C16	C17	1.341158
C17	C18	1.464923
C17	C20	1.499415
C19	H43	1.092892
C19	H41	1.087914
C19	H42	1.090257
C20	C21	1.457443
C20	H45	1.091996
C20	H44	1.092824
C21	C22	1.201877
C22	H46	1.066754

Solvation input


CPCM Dielectric	-0.03905203Eh
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	-964.15652598	Eh
Nuclear Repulsion	1848.66320585	Eh
Electronic Energy	-2812.81973183	Eh
One Electron Energy	-4981.82119121	Eh
Two Electron Energy	2169.00145938	Eh
Potential Energy	-1923.93831606	Eh
Kinetic Energy	959.78179008	Eh
Virial Ratio	2.00455805
Dispersion correction	-0.025369207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90072	14.46786	-1.43286
y	3.72207	-2.88684	0.83524
z	-13.82759	13.48021	-0.34739
μ [Debye]			4.30712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15652598	Eh
Final Single Point Energy	-964.18189519
CPCM Dielectric	-0.03905203	Eh
Nuclear Repulsion	1848.66320585	Eh
Dispersion correction	-0.025369207	Eh

Report data

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