Empenthrin-EZ_CONF109_octanol

Title:	Empenthrin-EZ_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459130
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_CONF109_octanol
O	-0.756629	-0.971653	-0.156350
O	-0.159709	0.396054	1.513121
C	1.748150	1.547310	-0.698549
C	2.524264	0.685772	0.236380
C	1.260963	0.134552	-0.394350
C	1.009172	2.746169	-0.155894
C	2.265333	1.758737	-2.101061
C	3.845926	0.112284	-0.131692
C	0.071107	-0.105327	0.438545
C	4.279049	-1.102774	0.214002
C	3.464896	-2.070653	1.015686
C	5.635325	-1.593647	-0.190880
C	-2.033252	-1.220228	0.462672
C	-3.036360	-0.192637	-0.007779
C	-2.406954	-2.577559	0.077856
C	-3.389190	-0.238661	-1.463078
C	-3.513214	0.683857	0.878001
C	-4.470487	1.801796	0.610003
C	-2.736428	-3.685703	-0.244614
C	-3.746150	3.140621	0.479975
H	2.408472	0.944764	1.286765
H	1.397590	-0.577003	-1.201043
H	0.102366	2.944617	-0.731683
H	0.727925	2.642936	0.889759
H	1.644273	3.631200	-0.234025
H	2.984680	2.580359	-2.125023
H	2.757345	0.874740	-2.507001
H	1.447214	2.019622	-2.775332
H	4.509496	0.752354	-0.707359
H	3.259958	-2.976644	0.438434
H	4.015989	-2.391702	1.903599
H	2.511581	-1.663158	1.347195
H	5.559071	-2.515183	-0.774397
H	6.177884	-0.861179	-0.788899
H	6.244929	-1.833291	0.684415
H	-1.937156	-1.179239	1.550901
H	-2.494580	-0.309935	-2.085277
H	-4.004609	-1.111251	-1.696921
H	-3.936524	0.644767	-1.784967
H	-3.155803	0.617026	1.902405
H	-5.182475	1.859180	1.437497
H	-5.060015	1.615123	-0.288708
H	-3.029291	-4.673630	-0.522404
H	-3.155168	3.363648	1.369925
H	-3.067626	3.137362	-0.374589
H	-4.455394	3.957654	0.340337

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	1.440397
O1	C9	1.337747
O2	C9	1.208045
C3	C5	1.525049
C3	C6	1.509247
C3	C4	1.489528
C3	C7	1.509708
C4	C5	1.515781
C4	H21	1.088023
C4	C8	1.486996
C5	H22	1.084311
C5	C9	1.472078
C6	H24	1.087726
C6	H25	1.092125
C6	H23	1.092342
C7	H27	1.090098
C7	H28	1.091797
C7	H26	1.092290
C8	C10	1.335465
C8	H29	1.086926
C10	C11	1.497442
C10	C12	1.498122
C11	H31	1.093236
C11	H32	1.088467
C11	H30	1.093636
C12	H33	1.093405
C12	H34	1.090186
C12	H35	1.093246
C13	H36	1.093232
C13	C14	1.511123
C13	C15	1.459481
C14	C16	1.498166
C14	C17	1.334255
C15	C19	1.200218
C16	H38	1.093086
C16	H37	1.092034
C16	H39	1.087949
C17	H40	1.087020
C17	C18	1.495989
C18	C20	1.527751
C18	H41	1.093145
C18	H42	1.090904
C19	H43	1.067209
C20	H44	1.091335
C20	H45	1.091185
C20	H46	1.090903

Solvation input


CPCM Dielectric	-0.01979988Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.01105273	Eh
Nuclear Repulsion	1563.53654763	Eh
Electronic Energy	-2415.54760036	Eh
One Electron Energy	-4260.69115280	Eh
Two Electron Energy	1845.14355244	Eh
Potential Energy	-1699.97847227	Eh
Kinetic Energy	847.96741953	Eh
Virial Ratio	2.00476862
Dispersion correction	-0.021188222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78580	-5.75145	0.03436
y	10.75085	-10.78692	-0.03607
z	-5.49091	4.60116	-0.88975
μ [Debye]			2.26511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01105273	Eh
Final Single Point Energy	-852.03224095
CPCM Dielectric	-0.01979988	Eh
Nuclear Repulsion	1563.53654763	Eh
Dispersion correction	-0.021188222	Eh

Report data

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