Empenthrin-EZ_CONF94_water

Title:	Empenthrin-EZ_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419882
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF94_water
O	-0.976020	-1.024131	-0.396222
O	-0.211682	0.183835	1.327683
C	1.929997	0.980552	-0.855104
C	2.531361	0.044179	0.149528
C	1.225616	-0.325911	-0.518623
C	1.372069	2.296065	-0.373069
C	2.533815	1.065095	-2.235345
C	3.736219	-0.759423	-0.153545
C	-0.028351	-0.340125	0.253260
C	4.906696	-0.703447	0.488994
C	5.202717	0.208628	1.639662
C	6.051072	-1.578364	0.073768
C	-2.293722	-1.078175	0.185934
C	-3.071974	0.177299	-0.133824
C	-2.925814	-2.265787	-0.380788
C	-3.352756	0.423333	-1.584929
C	-3.461632	0.953080	0.879265
C	-4.265552	2.209621	0.811462
C	-3.479572	-3.233764	-0.824948
C	-5.617456	2.045597	1.501962
H	2.431352	0.376097	1.178025
H	1.280981	-1.080068	-1.296228
H	0.520693	2.608527	-0.981198
H	1.054354	2.273807	0.667063
H	2.138168	3.068836	-0.460680
H	3.397176	1.733857	-2.230260
H	2.865121	0.098371	-2.612142
H	1.809461	1.466606	-2.946228
H	3.650487	-1.451785	-0.986166
H	6.022094	0.885772	1.384903
H	4.355487	0.819247	1.945994
H	5.537586	-0.362191	2.509224
H	6.918774	-0.978875	-0.213445
H	6.377686	-2.215118	0.899950
H	5.793355	-2.222547	-0.766473
H	-2.217727	-1.208076	1.269087
H	-3.669574	1.445447	-1.777417
H	-2.472879	0.234474	-2.201256
H	-4.141348	-0.237741	-1.951840
H	-3.197112	0.638590	1.886150
H	-4.417164	2.535193	-0.217804
H	-3.708734	3.007419	1.311582
H	-3.967285	-4.094609	-1.224835
H	-5.497898	1.751934	2.545787
H	-6.179089	2.979838	1.483196
H	-6.221686	1.282988	1.009550

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	C9	1.337074
O1	C13	1.441584
O2	C9	1.209351
C3	C6	1.508050
C3	C7	1.508910
C3	C5	1.521912
C3	C4	1.499239
C4	C8	1.479632
C4	C5	1.512733
C4	H21	1.085347
C5	H22	1.084660
C5	C9	1.472562
C6	H24	1.087802
C6	H25	1.091677
C6	H23	1.091922
C7	H27	1.089172
C7	H26	1.092090
C7	H28	1.091446
C8	C10	1.336415
C8	H29	1.086266
C10	C12	1.499163
C10	C11	1.497847
C11	H30	1.093071
C11	H31	1.088344
C11	H32	1.092753
C12	H34	1.093027
C12	H33	1.093062
C12	H35	1.089676
C13	C15	1.459841
C13	H36	1.093558
C13	C14	1.511336
C14	C16	1.498358
C14	C17	1.334173
C15	C19	1.200377
C16	H37	1.087264
C16	H38	1.090738
C16	H39	1.092483
C17	C18	1.493245
C17	H40	1.087517
C18	H41	1.090125
C18	H42	1.093914
C18	C20	1.526872
C19	H43	1.067159
C20	H46	1.090475
C20	H44	1.090918
C20	H45	1.090225

Solvation input


CPCM Dielectric	-0.02556410Eh
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	-851.99975492	Eh
Nuclear Repulsion	1529.04187195	Eh
Electronic Energy	-2381.04162687	Eh
One Electron Energy	-4191.84245018	Eh
Two Electron Energy	1810.80082330	Eh
Potential Energy	-1699.98162880	Eh
Kinetic Energy	847.98187387	Eh
Virial Ratio	2.00473817
Dispersion correction	-0.019845932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.79235	-7.62217	0.17018
y	12.38954	-12.13130	0.25824
z	-1.66837	0.82009	-0.84828
μ [Debye]			2.29500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99975492	Eh
Final Single Point Energy	-852.01960086
CPCM Dielectric	-0.0255641	Eh
Nuclear Repulsion	1529.04187195	Eh
Dispersion correction	-0.019845932	Eh

Report data

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