Empenthrin-EZ_CONF75_gas

Title:	Empenthrin-EZ_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413240
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_CONF75_gas
O	-0.947462	-0.873034	-0.428744
O	-0.160239	0.299740	1.313357
C	1.989429	1.209465	-0.777091
C	2.554085	0.123809	0.088195
C	1.221822	-0.087548	-0.600893
C	1.518797	2.481879	-0.114855
C	2.580906	1.447302	-2.146454
C	3.715461	-0.694632	-0.309643
C	-0.006223	-0.171788	0.217900
C	4.802686	-0.945745	0.423298
C	5.037895	-0.417698	1.805985
C	5.906962	-1.809323	-0.110677
C	-2.223850	-1.013408	0.210120
C	-3.138718	0.118525	-0.198229
C	-2.747007	-2.317217	-0.186031
C	-3.489690	0.177458	-1.652763
C	-3.548257	0.969424	0.742104
C	-4.465346	2.139083	0.589194
C	-3.210201	-3.381295	-0.487217
C	-5.777569	1.929701	1.343382
H	2.457466	0.319684	1.150391
H	1.224761	-0.742845	-1.465124
H	1.154187	2.324907	0.896693
H	2.345400	3.193075	-0.066697
H	0.716751	2.948068	-0.690825
H	3.476015	2.067026	-2.070777
H	2.862978	0.527384	-2.656465
H	1.866183	1.970080	-2.784295
H	3.669059	-1.138387	-1.299923
H	5.169723	-1.239395	2.514579
H	5.958364	0.170961	1.838709
H	4.232977	0.212919	2.176299
H	6.068531	-2.680982	0.528482
H	5.698172	-2.168414	-1.117690
H	6.854078	-1.264688	-0.138407
H	-2.095394	-1.004209	1.296145
H	-4.036249	-0.716853	-1.957958
H	-4.103556	1.040279	-1.898754
H	-2.591433	0.224513	-2.270516
H	-3.197746	0.801204	1.757263
H	-4.676238	2.348302	-0.459818
H	-3.965436	3.028907	0.983055
H	-3.613233	-4.329915	-0.750691
H	-6.420256	2.806600	1.263998
H	-6.323757	1.074385	0.946101
H	-5.601184	1.744468	2.403702

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	1.434231
O1	C9	1.340084
O2	C9	1.202533
C3	C4	1.498735
C3	C6	1.509665
C3	C7	1.510486
C3	C5	1.517402
C4	H21	1.084418
C4	C5	1.514740
C4	C8	1.475437
C5	H22	1.084582
C5	C9	1.478382
C6	H23	1.086651
C6	H24	1.091509
C6	H25	1.091948
C7	H26	1.091332
C7	H27	1.089002
C7	H28	1.091314
C8	H29	1.086152
C8	C10	1.335035
C10	C11	1.498659
C10	C12	1.500107
C11	H30	1.093010
C11	H32	1.087522
C11	H31	1.093094
C12	H35	1.092898
C12	H33	1.092894
C12	H34	1.089318
C13	H36	1.093634
C13	C14	1.511623
C13	C15	1.459639
C14	C16	1.497439
C14	C17	1.332658
C15	C19	1.198968
C16	H39	1.091191
C16	H37	1.091633
C16	H38	1.087108
C17	C18	1.494167
C17	H40	1.087062
C18	H41	1.090263
C18	H42	1.093994
C18	C20	1.527930
C19	H43	1.063830
C20	H45	1.089825
C20	H46	1.090734
C20	H44	1.090092

Total SCF energy

	Value	Units
Total Energy	-851.99625393	Eh
Nuclear Repulsion	1524.58982352	Eh
Electronic Energy	-2376.58607745	Eh
One Electron Energy	-4182.09178502	Eh
Two Electron Energy	1805.50570757	Eh
Potential Energy	-1700.00978769	Eh
Kinetic Energy	848.01353377	Eh
Virial Ratio	2.00469653
Dispersion correction	-0.019369919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.83965	-6.75208	0.08757
y	10.83837	-10.68179	0.15658
z	-1.59135	1.10470	-0.48665
μ [Debye]			1.31833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99625393	Eh
Final Single Point Energy	-852.01562385
Nuclear Repulsion	1524.58982352	Eh
Dispersion correction	-0.019369919	Eh

Report data

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