Empenthrin-EZ_CONF124_gas

Title:	Empenthrin-EZ_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459085
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF124_gas
O	-0.781228	-1.029582	-0.154509
O	-0.201812	0.355032	1.511411
C	1.694586	1.469843	-0.737697
C	2.475318	0.685588	0.263330
C	1.250225	0.062466	-0.365721
C	0.901922	2.669477	-0.277932
C	2.248329	1.622274	-2.134478
C	3.831457	0.162841	-0.047388
C	0.038439	-0.158422	0.450508
C	4.296435	-1.044466	0.276576
C	3.492651	-2.072180	1.013185
C	5.691777	-1.461832	-0.078236
C	-2.067419	-1.242501	0.444950
C	-3.038933	-0.195978	-0.052348
C	-2.475658	-2.597213	0.089794
C	-3.349613	-0.242225	-1.516504
C	-3.509954	0.692035	0.822507
C	-4.426296	1.843469	0.562308
C	-2.846950	-3.704440	-0.181436
C	-3.711073	3.179227	0.760669
H	2.322302	0.997537	1.294043
H	1.424090	-0.688323	-1.128276
H	0.544074	2.575353	0.744096
H	1.526784	3.563002	-0.330507
H	0.036651	2.836231	-0.922887
H	2.795243	0.739706	-2.465674
H	1.442283	1.801299	-2.848034
H	2.929682	2.474127	-2.187637
H	4.500722	0.846936	-0.562333
H	2.502374	-1.720663	1.291739
H	3.374336	-2.977997	0.413079
H	4.007312	-2.373478	1.928844
H	6.227117	-0.684912	-0.622718
H	6.269470	-1.704327	0.816970
H	5.685795	-2.362874	-0.696877
H	-1.984238	-1.176166	1.533389
H	-2.434214	-0.212946	-2.109803
H	-3.865051	-1.168195	-1.778103
H	-3.975436	0.587686	-1.835660
H	-3.166741	0.613201	1.850677
H	-5.271533	1.783839	1.254390
H	-4.853845	1.798711	-0.439795
H	-3.165134	-4.690566	-0.419865
H	-4.394066	4.016796	0.617958
H	-3.291801	3.259092	1.764137
H	-2.888117	3.289089	0.054240

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	C13	1.434912
O1	C9	1.340455
O2	C9	1.202859
C3	C7	1.510253
C3	C6	1.509577
C3	C4	1.492198
C3	C5	1.522016
C4	C8	1.486245
C4	H21	1.087702
C4	C5	1.511568
C5	H22	1.084160
C5	C9	1.477649
C6	H23	1.086948
C6	H24	1.091606
C6	H25	1.092002
C7	H28	1.092118
C7	H26	1.089831
C7	H27	1.091294
C8	H29	1.086770
C8	C10	1.333697
C10	C11	1.498285
C10	C12	1.499021
C11	H32	1.092743
C11	H30	1.087109
C11	H31	1.092991
C12	H35	1.092991
C12	H33	1.089337
C12	H34	1.092670
C13	H36	1.093626
C13	C14	1.512070
C13	C15	1.458780
C14	C16	1.497469
C14	C17	1.332591
C15	C19	1.198906
C16	H38	1.091573
C16	H37	1.091245
C16	H39	1.087321
C17	H40	1.086804
C17	C18	1.494385
C18	H42	1.090418
C18	C20	1.528117
C18	H41	1.094056
C19	H43	1.063266
C20	H44	1.090123
C20	H45	1.090466
C20	H46	1.090123

Total SCF energy

	Value	Units
Total Energy	-851.99499728	Eh
Nuclear Repulsion	1564.84911533	Eh
Electronic Energy	-2416.84411261	Eh
One Electron Energy	-4262.64131258	Eh
Two Electron Energy	1845.79719997	Eh
Potential Energy	-1700.00929920	Eh
Kinetic Energy	848.01430192	Eh
Virial Ratio	2.00469414
Dispersion correction	-0.021220629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19950	-6.15111	0.04839
y	10.99676	-10.98747	0.00929
z	-5.21487	4.63757	-0.57731
μ [Debye]			1.47273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99499728	Eh
Final Single Point Energy	-852.01621791
Nuclear Repulsion	1564.84911533	Eh
Dispersion correction	-0.021220629	Eh

Report data

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