Empenthrin-EZ_CONF191_gas

Title:	Empenthrin-EZ_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413270
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_CONF191_gas
O	-0.998422	-0.374593	-0.322263
O	-0.005700	-0.570278	1.683162
C	2.189053	1.142923	0.219725
C	2.628935	-0.285611	0.337887
C	1.275655	0.022216	-0.248123
C	1.874161	1.917919	1.474909
C	2.795700	1.992770	-0.870168
C	3.687815	-0.858703	-0.529777
C	0.055965	-0.343487	0.503689
C	4.971632	-0.978632	-0.189126
C	5.517445	-0.527281	1.131373
C	5.973860	-1.591389	-1.119758
C	-2.286650	-0.723489	0.208480
C	-3.192175	0.482604	0.087111
C	-2.734400	-1.922995	-0.488517
C	-2.723778	1.657101	0.895125
C	-4.286040	0.455456	-0.671334
C	-5.288951	1.544215	-0.879344
C	-3.087925	-2.932636	-1.030037
C	-6.709426	1.069880	-0.582709
H	2.584395	-0.684272	1.347385
H	1.177802	-0.066263	-1.324908
H	2.777009	2.416879	1.832687
H	1.129984	2.693131	1.279022
H	1.500143	1.290257	2.279768
H	3.755010	2.399813	-0.544933
H	2.976997	1.432648	-1.786557
H	2.141658	2.831600	-1.114410
H	3.381750	-1.211652	-1.510450
H	4.775828	-0.025303	1.749433
H	5.911714	-1.373544	1.699845
H	6.351662	0.163676	0.987637
H	6.782264	-0.890957	-1.343410
H	6.440603	-2.471848	-0.670708
H	5.523772	-1.897350	-2.063313
H	-2.177104	-0.970817	1.270158
H	-1.856729	2.134910	0.434341
H	-3.491116	2.419670	1.003227
H	-2.419093	1.350851	1.897430
H	-4.503674	-0.461934	-1.210808
H	-5.234221	1.871129	-1.922811
H	-5.061095	2.425166	-0.278369
H	-3.394369	-3.828808	-1.513393
H	-6.812499	0.764695	0.458537
H	-7.436164	1.859169	-0.775321
H	-6.979068	0.214981	-1.204222

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	1.339737
O1	C13	1.436297
O2	C9	1.202661
C3	C6	1.508397
C3	C7	1.509347
C3	C5	1.519593
C3	C4	1.499389
C4	C8	1.484083
C4	H21	1.086278
C4	C5	1.506497
C5	H22	1.084836
C5	C9	1.478717
C6	H23	1.091834
C6	H25	1.087036
C6	H24	1.092303
C7	H26	1.091667
C7	H27	1.089208
C7	H28	1.091357
C8	C10	1.333646
C8	H29	1.086263
C10	C11	1.498448
C10	C12	1.498669
C11	H30	1.088107
C11	H31	1.093055
C11	H32	1.092703
C12	H33	1.092768
C12	H34	1.093025
C12	H35	1.089260
C13	C14	1.513065
C13	C15	1.457772
C13	H36	1.095596
C14	C16	1.500575
C14	C17	1.331359
C15	C19	1.198999
C16	H37	1.091969
C16	H39	1.091438
C16	H38	1.087201
C17	H40	1.086279
C17	C18	1.494823
C18	H42	1.090488
C18	H41	1.094848
C18	C20	1.526675
C19	H43	1.063327
C20	H45	1.090057
C20	H44	1.089934
C20	H46	1.090797

Total SCF energy

	Value	Units
Total Energy	-851.99446595	Eh
Nuclear Repulsion	1519.35597880	Eh
Electronic Energy	-2371.35044475	Eh
One Electron Energy	-4171.54126046	Eh
Two Electron Energy	1800.19081571	Eh
Potential Energy	-1700.00478631	Eh
Kinetic Energy	848.01032035	Eh
Virial Ratio	2.00469823
Dispersion correction	-0.020143785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.36506	-7.21992	0.14514
y	11.71118	-11.25064	0.46053
z	-0.91527	0.40644	-0.50883
μ [Debye]			1.78301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99446595	Eh
Final Single Point Energy	-852.01460974
Nuclear Repulsion	1519.3559788	Eh
Dispersion correction	-0.020143785	Eh

Report data

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