Prallethrin_RR_CONF15_water

Title:	Prallethrin_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445790
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_RR_CONF15_water
O	0.454569	-0.878748	-0.191041
O	-0.530021	-0.237691	1.718925
O	4.933654	-1.742527	-0.988919
C	-3.058504	-1.421696	0.223762
C	-3.095442	0.075723	0.207901
C	-1.841715	-0.637070	-0.245466
C	-3.055982	-2.128372	1.555647
C	-3.794055	-2.181871	-0.852040
C	-3.886394	0.837120	-0.786991
C	-0.607938	-0.555378	0.554114
C	-4.984862	1.551370	-0.525478
C	1.762532	-0.848491	0.384813
C	-5.702191	2.290688	-1.613904
C	-5.603591	1.676395	0.832505
C	2.634053	-1.932797	-0.232653
C	2.465969	0.447007	0.061022
C	3.679699	0.224528	-0.465883
C	3.904509	-1.215183	-0.615229
C	1.852965	1.756479	0.381233
C	4.710039	1.246830	-0.843716
C	5.317092	1.874810	0.323186
C	5.809596	2.400220	1.285067
H	-3.020676	0.526828	1.192639
H	-1.674490	-0.671539	-1.316555
H	-2.516370	-3.075736	1.498648
H	-4.083602	-2.354803	1.846193
H	-2.617815	-1.536249	2.355959
H	-3.730698	-1.699674	-1.826810
H	-4.851144	-2.275862	-0.595790
H	-3.388030	-3.189764	-0.954365
H	-3.535972	0.798245	-1.814202
H	1.698195	-0.967048	1.468637
H	2.176566	-2.342272	-1.136665
H	2.833267	-2.765541	0.441156
H	-6.731672	1.938120	-1.714385
H	-5.763864	3.357979	-1.388023
H	-5.211706	2.178608	-2.580092
H	-5.068972	1.130866	1.607524
H	-5.662727	2.723778	1.137235
H	-6.630932	1.304357	0.815739
H	1.690421	1.844919	1.457515
H	0.876880	1.861683	-0.096351
H	2.472386	2.591430	0.060825
H	5.491058	0.780302	-1.447092
H	4.261439	2.019714	-1.471891
H	6.246651	2.857049	2.144370

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	1.337440
O1	C12	1.429437
O2	C10	1.209868
O3	C18	1.215268
C4	C5	1.497958
C4	C7	1.507752
C4	C6	1.521969
C4	C8	1.508725
C5	H23	1.085723
C5	C6	1.511769
C5	C9	1.481601
C6	H24	1.084612
C6	C10	1.472483
C7	H27	1.087704
C7	H25	1.091755
C7	H26	1.091646
C8	H28	1.089360
C8	H29	1.091758
C8	H30	1.091410
C9	C11	1.336104
C9	H31	1.086034
C11	C14	1.497523
C11	C13	1.498607
C12	C16	1.509298
C12	H32	1.092186
C12	C15	1.522016
C13	H37	1.089338
C13	H36	1.092674
C13	H35	1.092809
C14	H38	1.088152
C14	H39	1.092414
C14	H40	1.092759
C15	H33	1.092795
C15	C18	1.508440
C15	H34	1.089572
C16	C19	1.480887
C16	C17	1.341740
C17	C18	1.464791
C17	C20	1.499820
C19	H41	1.092074
C19	H43	1.087882
C19	H42	1.091740
C20	C21	1.457578
C20	H45	1.092335
C20	H44	1.091651
C21	C22	1.201595
C22	H46	1.066823

Solvation input


CPCM Dielectric	-0.03840026Eh
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	-964.16349551	Eh
Nuclear Repulsion	1734.37802899	Eh
Electronic Energy	-2698.54152450	Eh
One Electron Energy	-4753.37417317	Eh
Two Electron Energy	2054.83264867	Eh
Potential Energy	-1923.93427803	Eh
Kinetic Energy	959.77078252	Eh
Virial Ratio	2.00457684
Dispersion correction	-0.021114001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.30243	31.88476	-2.41767
y	4.61445	-3.89107	0.72338
z	-0.57632	0.15742	-0.41890
μ [Debye]			6.50218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16349551	Eh
Final Single Point Energy	-964.18460951
CPCM Dielectric	-0.03840026	Eh
Nuclear Repulsion	1734.37802899	Eh
Dispersion correction	-0.021114001	Eh

Report data

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