Prallethrin_RS_CONF9_water

Title:	Prallethrin_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462695
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_CONF9_water
O	-0.140041	-0.710204	0.907925
O	-1.405759	1.139892	0.875361
O	3.997788	-1.443552	2.791515
C	-3.714996	-0.787592	0.065268
C	-3.094273	-0.340555	-1.210383
C	-2.207695	-0.902141	-0.091984
C	-4.331428	0.203385	1.021326
C	-4.440397	-2.112816	0.056618
C	-3.041860	1.082552	-1.625099
C	-1.255493	-0.029727	0.605813
C	-2.190763	1.579797	-2.526741
C	0.926457	-0.054511	1.597405
C	-2.239943	3.019734	-2.935881
C	-1.128006	0.765928	-3.198182
C	1.618267	-1.030244	2.539696
C	2.000186	0.382624	0.632090
C	3.207301	-0.070160	1.003520
C	3.081935	-0.915450	2.192238
C	1.681101	1.220188	-0.546320
C	4.523136	0.192408	0.334535
C	4.677909	-0.588953	-0.886703
C	4.780263	-1.231027	-1.898046
H	-3.177554	-1.045323	-2.033062
H	-1.839440	-1.906897	-0.260205
H	-4.270849	-0.167892	2.045878
H	-3.878937	1.190390	0.999483
H	-5.389512	0.324249	0.781292
H	-5.482215	-1.975688	-0.239308
H	-3.988192	-2.820904	-0.638550
H	-4.433829	-2.567282	1.048984
H	-3.774941	1.753157	-1.187109
H	0.545013	0.814708	2.137409
H	1.290189	-2.056812	2.361466
H	1.444953	-0.809320	3.592880
H	-3.053105	3.558888	-2.450445
H	-1.303031	3.526156	-2.689685
H	-2.366938	3.116638	-4.017126
H	-0.160028	1.267825	-3.129298
H	-1.017985	-0.232646	-2.778472
H	-1.340356	0.658937	-4.265459
H	1.071132	2.079679	-0.263669
H	1.100699	0.644486	-1.271681
H	2.575315	1.581068	-1.050963
H	4.618035	1.253712	0.092032
H	5.340867	-0.038915	1.020937
H	4.868110	-1.800658	-2.795941

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	1.429242
O1	C10	1.341102
O2	C10	1.209646
O3	C18	1.215241
C4	C7	1.508665
C4	C6	1.519805
C4	C8	1.510795
C4	C5	1.487422
C5	C6	1.533693
C5	H23	1.086478
C5	C9	1.483230
C6	C10	1.467895
C6	H24	1.083257
C7	H26	1.086004
C7	H27	1.091680
C7	H25	1.091432
C8	H30	1.091500
C8	H28	1.091678
C8	H29	1.090475
C9	H31	1.085797
C9	C11	1.335881
C11	C14	1.497554
C11	C13	1.497743
C12	H32	1.092083
C12	C16	1.508580
C12	C15	1.522685
C13	H35	1.089756
C13	H37	1.092982
C13	H36	1.093106
C14	H38	1.092532
C14	H39	1.088766
C14	H40	1.093444
C15	C18	1.508718
C15	H34	1.089973
C15	H33	1.092357
C16	C19	1.480533
C16	C17	1.341678
C17	C18	1.463995
C17	C20	1.499301
C19	H42	1.092908
C19	H43	1.088355
C19	H41	1.091182
C20	H44	1.092785
C20	H45	1.092402
C20	C21	1.458047
C21	C22	1.202310
C22	H46	1.066964

Solvation input


CPCM Dielectric	-0.03974179Eh
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	-964.16040294	Eh
Nuclear Repulsion	1801.64992491	Eh
Electronic Energy	-2765.81032785	Eh
One Electron Energy	-4888.21968546	Eh
Two Electron Energy	2122.40935761	Eh
Potential Energy	-1923.92826437	Eh
Kinetic Energy	959.76786144	Eh
Virial Ratio	2.00457667
Dispersion correction	-0.023264766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.38551	19.81641	-1.56910
y	6.33194	-5.95723	0.37471
z	-13.96450	12.54710	-1.41740
μ [Debye]			5.45836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16040294	Eh
Final Single Point Energy	-964.1836677
CPCM Dielectric	-0.03974179	Eh
Nuclear Repulsion	1801.64992491	Eh
Dispersion correction	-0.023264766	Eh

Report data

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