Bioallethrin_CONF312_octanol

Title:	Bioallethrin_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453982
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_CONF312_octanol
O	-0.123867	0.341102	0.834067
O	0.241200	-0.226974	2.967620
O	-3.719851	2.123927	-1.338113
C	2.288426	-1.484930	0.261846
C	2.644360	-0.032936	0.132692
C	1.984138	-0.529437	1.403968
C	3.385243	-2.489147	0.523897
C	1.184311	-2.041434	-0.605356
C	4.037688	0.455428	0.206733
C	0.625920	-0.135225	1.824897
C	4.657890	1.199458	-0.713780
C	-1.464520	0.775873	1.088406
C	4.028099	1.645901	-1.999744
C	6.067400	1.665340	-0.504352
C	-1.808546	1.918439	0.143296
C	-2.452194	-0.319001	0.759440
C	-3.357895	0.085650	-0.144860
C	-3.063082	1.462267	-0.563448
C	-2.373452	-1.640803	1.427569
C	-4.489804	-0.682936	-0.746661
C	-4.050778	-1.327074	-2.030491
C	-4.477054	-0.976430	-3.236876
H	1.991341	0.525267	-0.528891
H	2.639337	-0.642046	2.261297
H	2.973611	-3.405082	0.952273
H	3.885719	-2.756975	-0.409190
H	4.145310	-2.119461	1.211199
H	0.468853	-1.291154	-0.933161
H	1.617946	-2.485099	-1.503925
H	0.636544	-2.831850	-0.087092
H	4.591747	0.189943	1.102796
H	-1.563663	1.073008	2.134772
H	3.149648	1.065963	-2.278363
H	4.743019	1.571339	-2.822137
H	3.728284	2.696368	-1.946834
H	6.733637	1.254685	-1.267987
H	6.457048	1.377075	0.472067
H	6.139297	2.753318	-0.587015
H	-1.018082	2.087290	-0.591618
H	-1.976636	2.863770	0.660628
H	-3.215105	-2.280882	1.170188
H	-1.460501	-2.169966	1.142624
H	-2.346422	-1.527074	2.512562
H	-5.332382	-0.013340	-0.932729
H	-4.837451	-1.448222	-0.048819
H	-3.311153	-2.117113	-1.931570
H	-4.112441	-1.471560	-4.128306
H	-5.207664	-0.188708	-3.380963

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	1.330719
O1	C12	1.432154
O2	C10	1.209232
O3	C18	1.212124
C4	C6	1.519869
C4	C7	1.510010
C4	C5	1.500552
C4	C8	1.510234
C5	C6	1.516097
C5	H23	1.084305
C5	C9	1.478291
C6	C10	1.475581
C6	H24	1.084887
C7	H25	1.091734
C7	H27	1.089382
C7	H26	1.092181
C8	H29	1.091927
C8	H30	1.092430
C8	H28	1.087316
C9	H31	1.086459
C9	C11	1.336254
C11	C14	1.499208
C11	C13	1.499884
C12	H32	1.092246
C12	C15	1.522184
C12	C16	1.510784
C13	H34	1.092246
C13	H35	1.093695
C13	H33	1.088868
C14	H38	1.093480
C14	H37	1.090099
C14	H36	1.093457
C15	H40	1.090659
C15	H39	1.092448
C15	C18	1.510444
C16	C19	1.483158
C16	C17	1.342310
C17	C18	1.468743
C17	C20	1.494693
C19	H43	1.091272
C19	H42	1.093017
C19	H41	1.088267
C20	H45	1.092476
C20	C21	1.501958
C20	H44	1.092208
C21	H46	1.086735
C21	C22	1.326660
C22	H47	1.082933
C22	H48	1.084001

Solvation input


CPCM Dielectric	-0.03061979Eh
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	-965.42688348	Eh
Nuclear Repulsion	1818.43155544	Eh
Electronic Energy	-2783.85843892	Eh
One Electron Energy	-4922.69375651	Eh
Two Electron Energy	2138.83531759	Eh
Potential Energy	-1926.41840112	Eh
Kinetic Energy	960.99151764	Eh
Virial Ratio	2.00461541
Dispersion correction	-0.023572780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06017	-16.80036	1.25981
y	-8.44085	7.26875	-1.17210
z	-8.81740	8.78924	-0.02815
μ [Debye]			4.37436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42688348	Eh
Final Single Point Energy	-965.45045626
CPCM Dielectric	-0.03061979	Eh
Nuclear Repulsion	1818.43155544	Eh
Dispersion correction	-0.023572780	Eh

Report data

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