Prallethrin_RS_CONF2_water

Title:	Prallethrin_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462659
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_CONF2_water
O	-0.177958	-0.732936	1.017009
O	-1.407545	1.140565	1.009946
O	4.016534	-1.544022	2.717071
C	-3.749619	-0.670847	0.068005
C	-3.028149	-0.292010	-1.176912
C	-2.246626	-0.872369	0.012643
C	-4.378822	0.372744	0.957015
C	-4.543764	-1.956106	0.034963
C	-2.860736	1.112183	-1.621409
C	-1.280740	-0.028597	0.725980
C	-2.005095	1.508044	-2.568494
C	0.911531	-0.098186	1.690521
C	-1.937912	2.937145	-3.010940
C	-1.053673	0.583519	-3.262898
C	1.633197	-1.109073	2.571167
C	1.952379	0.372808	0.703555
C	3.167685	-0.109020	1.004944
C	3.082039	-0.994851	2.167881
C	1.601166	1.279268	-0.413401
C	4.459153	0.170716	0.296139
C	4.545133	-0.529509	-0.979826
C	4.593559	-1.099713	-2.036991
H	-3.099434	-1.013506	-1.985430
H	-1.923272	-1.898614	-0.112983
H	-3.867281	1.330394	0.960059
H	-5.404871	0.550868	0.629950
H	-4.423026	0.017110	1.987804
H	-4.086034	-2.701740	-0.615882
H	-4.626961	-2.389065	1.033463
H	-5.554801	-1.769973	-0.332065
H	-3.507227	1.858697	-1.170885
H	0.548962	0.750101	2.275131
H	1.288692	-2.127276	2.376887
H	1.506540	-0.918908	3.636907
H	-2.114227	3.023044	-4.086225
H	-2.668418	3.562313	-2.498120
H	-0.944860	3.355675	-2.827606
H	-1.038493	-0.419545	-2.840404
H	-1.304538	0.497249	-4.323736
H	-0.035960	0.979210	-3.222219
H	0.915032	0.787282	-1.106936
H	2.475203	1.593185	-0.980504
H	1.090864	2.169698	-0.042522
H	4.569429	1.243917	0.121875
H	5.299659	-0.123985	0.928370
H	4.640762	-1.610474	-2.972262

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	1.429515
O1	C10	1.340492
O2	C10	1.209817
O3	C18	1.215105
C4	C7	1.508416
C4	C6	1.517453
C4	C8	1.511175
C4	C5	1.487903
C5	C6	1.537087
C5	H23	1.085974
C5	C9	1.482350
C6	C10	1.467561
C6	H24	1.083291
C7	H25	1.085715
C7	H26	1.091548
C7	H27	1.091309
C8	H29	1.091502
C8	H30	1.091582
C8	H28	1.090452
C9	H31	1.085452
C9	C11	1.336337
C11	C13	1.497532
C11	C14	1.497380
C12	H32	1.092161
C12	C16	1.509736
C12	C15	1.522574
C13	H36	1.089706
C13	H35	1.093025
C13	H37	1.093129
C14	H38	1.088517
C14	H39	1.093505
C14	H40	1.092687
C15	C18	1.508254
C15	H34	1.089957
C15	H33	1.092321
C16	C19	1.480747
C16	C17	1.341627
C17	C18	1.464396
C17	C20	1.499515
C19	H43	1.091249
C19	H41	1.092621
C19	H42	1.088159
C20	H44	1.092835
C20	C21	1.458010
C20	H45	1.092252
C21	C22	1.202113
C22	H46	1.066694

Solvation input


CPCM Dielectric	-0.03936758Eh
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	-964.16048099	Eh
Nuclear Repulsion	1804.76917036	Eh
Electronic Energy	-2768.92965136	Eh
One Electron Energy	-4894.45208564	Eh
Two Electron Energy	2125.52243429	Eh
Potential Energy	-1923.93078529	Eh
Kinetic Energy	959.77030429	Eh
Virial Ratio	2.00457420
Dispersion correction	-0.023281728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.05970	19.48365	-1.57606
y	6.64687	-6.23412	0.41276
z	-14.34731	12.99127	-1.35604
μ [Debye]			5.38788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16048099	Eh
Final Single Point Energy	-964.18376272
CPCM Dielectric	-0.03936758	Eh
Nuclear Repulsion	1804.76917036	Eh
Dispersion correction	-0.023281728	Eh

Report data

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