Bioallethrin_S_CONF125_water

Title:	Bioallethrin_S_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454235
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF125_water
O	-0.366548	-0.049818	-0.985886
O	0.624413	1.956536	-1.122358
O	-4.848202	-1.111646	-0.812696
C	3.074855	0.222763	-2.089039
C	3.240165	0.613071	-0.663122
C	1.940180	-0.042679	-1.109249
C	2.949653	1.304151	-3.133542
C	3.769374	-1.015353	-2.602643
C	4.142908	-0.089148	0.281585
C	0.701441	0.748585	-1.081396
C	4.057094	0.003323	1.611739
C	-1.673824	0.523840	-0.888061
C	5.034395	-0.691493	2.508972
C	2.999327	0.797311	2.315097
C	-2.686050	-0.351964	-1.610873
C	-2.134807	0.550012	0.548024
C	-3.342886	-0.019259	0.689481
C	-3.783156	-0.565817	-0.597576
C	-1.303264	1.175932	1.603113
C	-4.156307	-0.174457	1.933963
C	-3.796119	-1.447975	2.640617
C	-4.615267	-2.477734	2.812305
H	3.131589	1.679027	-0.481813
H	1.812497	-1.084316	-0.838696
H	2.556748	2.238294	-2.739278
H	3.934215	1.518317	-3.553422
H	2.306441	0.983212	-3.954952
H	3.790027	-1.821886	-1.870099
H	3.263250	-1.392514	-3.492817
H	4.800609	-0.789082	-2.880673
H	4.936669	-0.695592	-0.144742
H	-1.666646	1.538098	-1.292141
H	5.785475	-1.246651	1.947549
H	5.553208	0.025164	3.150911
H	4.524797	-1.389886	3.177512
H	2.482686	0.177813	3.052472
H	3.443986	1.627472	2.870733
H	2.248783	1.211082	1.642904
H	-2.255159	-1.319979	-1.877401
H	-3.073158	0.097148	-2.525438
H	-0.374435	0.617208	1.746053
H	-1.816401	1.212977	2.561974
H	-1.019637	2.192017	1.323430
H	-3.982155	0.675883	2.597584
H	-5.219144	-0.171662	1.683452
H	-2.777297	-1.505458	3.013215
H	-4.294820	-3.371746	3.331855
H	-5.638806	-2.459743	2.456110

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	C10	1.336851
O1	C12	1.430952
O2	C10	1.211097
O3	C18	1.215948
C4	C5	1.487584
C4	C7	1.508662
C4	C8	1.509661
C4	C6	1.522477
C5	H23	1.086703
C5	C6	1.522826
C5	C9	1.483418
C6	H24	1.083748
C6	C10	1.470153
C7	H26	1.091572
C7	H25	1.087401
C7	H27	1.091530
C8	H30	1.091762
C8	H28	1.089744
C8	H29	1.091248
C9	H31	1.086087
C9	C11	1.336123
C11	C13	1.497636
C11	C14	1.497999
C12	C16	1.508486
C12	H32	1.091811
C12	C15	1.521214
C13	H34	1.093092
C13	H35	1.092881
C13	H33	1.089733
C14	H37	1.093444
C14	H38	1.089204
C14	H36	1.092894
C15	H39	1.092592
C15	C18	1.508690
C15	H40	1.089946
C16	C17	1.342957
C16	C19	1.482043
C17	C20	1.494816
C17	C18	1.465974
C19	H43	1.091373
C19	H41	1.093310
C19	H42	1.088162
C20	C21	1.500314
C20	H45	1.091964
C20	H44	1.092611
C21	H46	1.086339
C21	C22	1.326983
C22	H47	1.082532
C22	H48	1.083896

Solvation input


CPCM Dielectric	-0.03555360Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41732145	Eh
Nuclear Repulsion	1803.55305471	Eh
Electronic Energy	-2768.97037616	Eh
One Electron Energy	-4893.14379347	Eh
Two Electron Energy	2124.17341731	Eh
Potential Energy	-1926.41645516	Eh
Kinetic Energy	960.99913371	Eh
Virial Ratio	2.00459749
Dispersion correction	-0.023069742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81521	-18.70878	2.10643
y	-1.35318	1.55206	0.19889
z	8.28546	-7.44081	0.84465
μ [Debye]			5.79062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41732145	Eh
Final Single Point Energy	-965.44039119
CPCM Dielectric	-0.0355536	Eh
Nuclear Repulsion	1803.55305471	Eh
Dispersion correction	-0.023069742	Eh

Report data

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