Empenthrin-EZ_CONF367_gas

Title:	Empenthrin-EZ_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459106
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_CONF367_gas
O	-0.828122	-0.699272	0.554029
O	-0.996474	0.976535	2.030869
C	2.066488	-0.913791	1.559932
C	1.999632	-0.255744	0.212265
C	1.158517	0.282622	1.353011
C	1.503429	-2.306927	1.713698
C	3.273115	-0.678170	2.438191
C	3.096896	0.570019	-0.326514
C	-0.321032	0.240115	1.364416
C	3.641144	0.486464	-1.542630
C	3.225187	-0.490738	-2.599711
C	4.754366	1.405620	-1.949279
C	-2.255321	-0.776739	0.438558
C	-2.722203	0.111284	-0.690689
C	-2.580334	-2.182332	0.217045
C	-2.240219	-0.264288	-2.057560
C	-3.479665	1.165968	-0.392264
C	-4.006052	2.204020	-1.329711
C	-2.883242	-3.328267	0.035918
C	-3.218520	3.508662	-1.212119
H	1.438500	-0.821771	-0.521988
H	1.516159	1.197008	1.813921
H	1.111566	-2.460033	2.721231
H	0.707939	-2.531702	1.008458
H	2.298768	-3.038105	1.557263
H	4.093344	-1.334944	2.143160
H	3.641358	0.345628	2.393072
H	3.031650	-0.892035	3.480650
H	3.494387	1.327180	0.343241
H	4.076771	-1.097793	-2.916390
H	2.440275	-1.173455	-2.282529
H	2.870501	0.032636	-3.491304
H	5.652515	0.842178	-2.214662
H	4.481703	1.989236	-2.832391
H	5.020136	2.104622	-1.157294
H	-2.719136	-0.453291	1.374483
H	-2.567091	-1.269885	-2.328402
H	-2.595277	0.418698	-2.825379
H	-1.149338	-0.262759	-2.099076
H	-3.713201	1.336569	0.655168
H	-5.056119	2.394446	-1.091771
H	-3.989193	1.855872	-2.363174
H	-3.148846	-4.345926	-0.120525
H	-3.223824	3.884129	-0.188476
H	-2.177682	3.360562	-1.499262
H	-3.640525	4.282713	-1.853543

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	1.340267
O1	C13	1.433957
O2	C9	1.201123
C3	C6	1.510466
C3	C7	1.510895
C3	C4	1.501233
C3	C5	1.516124
C4	H21	1.083690
C4	C8	1.475180
C4	C5	1.516118
C5	H22	1.084642
C5	C9	1.480203
C6	H23	1.091843
C6	H25	1.091631
C6	H24	1.086596
C7	H28	1.091221
C7	H26	1.091408
C7	H27	1.088945
C8	H29	1.086215
C8	C10	1.334963
C10	C12	1.499825
C10	C11	1.498454
C11	H32	1.093005
C11	H31	1.087563
C11	H30	1.092702
C12	H35	1.089256
C12	H33	1.092962
C12	H34	1.093087
C13	H36	1.093480
C13	C15	1.459587
C13	C14	1.510550
C14	C16	1.497231
C14	C17	1.332353
C15	C19	1.199053
C16	H37	1.091525
C16	H39	1.091672
C16	H38	1.087236
C17	H40	1.086627
C17	C18	1.494471
C18	C20	1.528439
C18	H42	1.090659
C18	H41	1.093398
C19	H43	1.063320
C20	H44	1.090343
C20	H46	1.090260
C20	H45	1.089830

Total SCF energy

	Value	Units
Total Energy	-851.99329831	Eh
Nuclear Repulsion	1564.05102055	Eh
Electronic Energy	-2416.04431886	Eh
One Electron Energy	-4260.86642132	Eh
Two Electron Energy	1844.82210246	Eh
Potential Energy	-1700.01528311	Eh
Kinetic Energy	848.02198480	Eh
Virial Ratio	2.00468303
Dispersion correction	-0.020729141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58185	-11.17676	0.40508
y	5.74341	-6.10377	-0.36036
z	-11.11640	10.34524	-0.77117
μ [Debye]			2.39611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99329831	Eh
Final Single Point Energy	-852.01402745
Nuclear Repulsion	1564.05102055	Eh
Dispersion correction	-0.020729141	Eh

Report data

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