Empenthrin-EZ_CONF77_gas

Title:	Empenthrin-EZ_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413239
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_CONF77_gas
O	-0.966508	-0.946103	-0.432277
O	-0.179526	0.228080	1.309258
C	1.935559	1.142734	-0.825953
C	2.528668	0.110959	0.085673
C	1.207863	-0.169409	-0.597621
C	1.421599	2.424537	-0.216925
C	2.523573	1.341804	-2.202814
C	3.717285	-0.686281	-0.273103
C	-0.023960	-0.248780	0.216247
C	4.813982	-0.859363	0.468090
C	5.035381	-0.245540	1.817342
C	5.945002	-1.714554	-0.021187
C	-2.249885	-1.063948	0.199290
C	-3.129398	0.103572	-0.187389
C	-2.806036	-2.345301	-0.223264
C	-3.518378	0.176270	-1.631682
C	-3.468045	0.976605	0.760720
C	-4.323520	2.194136	0.630979
C	-3.295930	-3.390637	-0.546994
C	-5.550552	2.120315	1.537599
H	2.421387	0.347625	1.138537
H	1.232317	-0.857594	-1.435626
H	1.056599	2.295606	0.798647
H	2.224672	3.163377	-0.192008
H	0.608662	2.842350	-0.814447
H	3.394519	1.997543	-2.152917
H	2.842130	0.411142	-2.670077
H	1.792371	1.807974	-2.865415
H	3.683531	-1.186121	-1.236823
H	5.194381	-1.019512	2.572196
H	5.936420	0.372732	1.812959
H	4.212228	0.380180	2.153523
H	6.872049	-1.139760	-0.090448
H	6.141146	-2.538729	0.669264
H	5.742559	-2.142277	-1.002423
H	-2.124568	-1.081036	1.285580
H	-2.636769	0.154239	-2.274384
H	-4.136016	-0.678383	-1.913807
H	-4.074246	1.079999	-1.868319
H	-3.091174	0.797246	1.764391
H	-4.639267	2.354604	-0.400087
H	-3.728310	3.069855	0.907696
H	-3.722367	-4.320955	-0.835808
H	-6.148096	3.029043	1.464632
H	-6.186382	1.276973	1.268712
H	-5.264121	1.997283	2.582916

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	1.435208
O1	C9	1.339865
O2	C9	1.202609
C3	C4	1.499133
C3	C6	1.509334
C3	C7	1.510343
C3	C5	1.517694
C4	H21	1.084455
C4	C5	1.513282
C4	C8	1.475507
C5	H22	1.084642
C5	C9	1.478536
C6	H23	1.086846
C6	H24	1.091527
C6	H25	1.092001
C7	H26	1.091343
C7	H27	1.089011
C7	H28	1.091334
C8	H29	1.086156
C8	C10	1.334941
C10	C11	1.498759
C10	C12	1.499983
C11	H30	1.092757
C11	H32	1.087255
C11	H31	1.092772
C12	H33	1.092978
C12	H34	1.092913
C12	H35	1.089382
C13	H36	1.093628
C13	C14	1.512008
C13	C15	1.459356
C14	C16	1.497522
C14	C17	1.332584
C15	C19	1.198968
C16	H37	1.091231
C16	H38	1.091560
C16	H39	1.087066
C17	C18	1.493671
C17	H40	1.086994
C18	H42	1.094409
C18	H41	1.090203
C18	C20	1.527422
C19	H43	1.063369
C20	H46	1.090810
C20	H44	1.090032
C20	H45	1.089865

Total SCF energy

	Value	Units
Total Energy	-851.99628311	Eh
Nuclear Repulsion	1527.19946535	Eh
Electronic Energy	-2379.19574846	Eh
One Electron Energy	-4187.31474142	Eh
Two Electron Energy	1808.11899296	Eh
Potential Energy	-1700.01288299	Eh
Kinetic Energy	848.01659988	Eh
Virial Ratio	2.00469293
Dispersion correction	-0.019467122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25048	-7.15507	0.09541
y	11.68616	-11.49361	0.19255
z	-1.28650	0.79814	-0.48836
μ [Debye]			1.35618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99628311	Eh
Final Single Point Energy	-852.01575023
Nuclear Repulsion	1527.19946535	Eh
Dispersion correction	-0.019467122	Eh

Report data

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