Bioallethrin_CONF36_octanol

Title:	Bioallethrin_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453988
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_CONF36_octanol
O	-0.481654	0.135381	0.857930
O	0.474560	-1.781149	0.196567
O	-4.969934	1.024136	1.571602
C	2.989896	-0.426606	1.540787
C	3.088069	-0.342783	0.048551
C	1.824394	0.122797	0.730881
C	3.734581	0.586973	2.373487
C	2.911980	-1.787654	2.185304
C	3.952132	0.649567	-0.638274
C	0.570105	-0.632909	0.559024
C	5.167747	0.392484	-1.128720
C	-1.805715	-0.390930	0.733773
C	5.837859	-0.942942	-1.025798
C	5.961332	1.450439	-1.832386
C	-2.704957	0.185512	1.817149
C	-2.435816	0.044726	-0.567197
C	-3.636805	0.612094	-0.370154
C	-3.928332	0.659988	1.068192
C	-1.764023	-0.215691	-1.862674
C	-4.610199	1.086813	-1.404447
C	-5.349173	-0.057470	-2.032938
C	-5.371165	-0.315317	-3.334681
H	2.994287	-1.302381	-0.452260
H	1.689448	1.196382	0.809615
H	3.729398	1.582038	1.928989
H	3.293721	0.667569	3.369128
H	4.777693	0.287246	2.497251
H	2.464899	-2.542771	1.542330
H	3.918746	-2.129639	2.434660
H	2.339679	-1.753910	3.114905
H	3.554428	1.654692	-0.747352
H	-1.779229	-1.481984	0.782635
H	6.049932	-1.351099	-2.017737
H	5.251892	-1.680311	-0.479251
H	6.803108	-0.848219	-0.521335
H	6.200069	1.146882	-2.855414
H	6.917728	1.623795	-1.331872
H	5.429734	2.400931	-1.881007
H	-2.235942	1.043943	2.305159
H	-2.965410	-0.532196	2.595055
H	-1.592109	-1.285910	-1.997316
H	-2.347469	0.142653	-2.708034
H	-0.785501	0.268351	-1.903224
H	-4.096938	1.666739	-2.174266
H	-5.326870	1.762279	-0.928532
H	-5.894335	-0.703827	-1.351120
H	-5.931073	-1.151048	-3.735190
H	-4.848799	0.308463	-4.051551

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	1.336343
O1	C12	1.430229
O2	C10	1.207874
O3	C18	1.212831
C4	C6	1.521902
C4	C5	1.497809
C4	C8	1.507954
C4	C7	1.508406
C5	C6	1.509706
C5	H23	1.086478
C5	C9	1.484282
C6	H24	1.084894
C6	C10	1.474404
C7	H27	1.092354
C7	H25	1.089844
C7	H26	1.091858
C8	H29	1.092113
C8	H30	1.092165
C8	H28	1.087887
C9	H31	1.086436
C9	C11	1.335795
C11	C14	1.498063
C11	C13	1.497667
C12	C16	1.509750
C12	H32	1.092469
C12	C15	1.521389
C13	H35	1.093234
C13	H33	1.093394
C13	H34	1.088937
C14	H37	1.093279
C14	H36	1.093494
C14	H38	1.090136
C15	H39	1.093175
C15	C18	1.510864
C15	H40	1.089990
C16	C19	1.482357
C16	C17	1.342798
C17	C18	1.468374
C17	C20	1.497537
C19	H41	1.092269
C19	H43	1.092450
C19	H42	1.087866
C20	H45	1.093786
C20	H44	1.091958
C20	C21	1.500156
C21	H46	1.086211
C21	C22	1.327216
C22	H47	1.082751
C22	H48	1.084376

Solvation input


CPCM Dielectric	-0.02763124Eh
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	-965.42873657	Eh
Nuclear Repulsion	1769.26073528	Eh
Electronic Energy	-2734.68947185	Eh
One Electron Energy	-4824.60194432	Eh
Two Electron Energy	2089.91247247	Eh
Potential Energy	-1926.41481839	Eh
Kinetic Energy	960.98608182	Eh
Virial Ratio	2.00462302
Dispersion correction	-0.022414855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71441	-23.58389	2.13052
y	-0.73106	0.94229	0.21123
z	-6.95307	6.30331	-0.64976
μ [Debye]			5.68699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42873657	Eh
Final Single Point Energy	-965.45115142
CPCM Dielectric	-0.02763124	Eh
Nuclear Repulsion	1769.26073528	Eh
Dispersion correction	-0.022414855	Eh

Report data

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