Bioallethrin_S_CONF184_octanol

Title:	Bioallethrin_S_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454173
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_CONF184_octanol
O	-0.224512	0.059569	-0.864977
O	0.667859	2.020957	-0.248127
O	-4.723188	-1.069788	-1.010587
C	3.092638	0.946213	-1.961099
C	3.371026	0.819086	-0.504263
C	2.072251	0.262806	-1.058325
C	2.809752	2.309423	-2.542511
C	3.807332	0.028910	-2.923902
C	4.404986	-0.101882	0.036143
C	0.799153	0.899837	-0.680618
C	4.304013	-0.765979	1.190389
C	-1.549250	0.475675	-0.526158
C	5.399632	-1.663409	1.678130
C	3.102533	-0.685631	2.081142
C	-2.555645	-0.097194	-1.513148
C	-1.961903	-0.076598	0.817253
C	-3.151272	-0.696111	0.749715
C	-3.638231	-0.679526	-0.635561
C	-1.124152	0.153886	2.018397
C	-3.979083	-1.266967	1.856751
C	-4.946454	-0.237309	2.365366
C	-6.262528	-0.287444	2.203686
H	3.237080	1.741027	0.057385
H	2.018632	-0.814461	-1.169018
H	2.133924	2.239382	-3.397447
H	2.373057	3.000080	-1.824376
H	3.740712	2.756264	-2.897697
H	3.235570	-0.079716	-3.847502
H	4.784914	0.437489	-3.189294
H	3.964999	-0.969799	-2.516193
H	5.314199	-0.214520	-0.548277
H	-1.600700	1.566665	-0.502141
H	6.233481	-1.715954	0.978003
H	5.788981	-1.321645	2.640881
H	5.030067	-2.679774	1.839553
H	2.382373	0.067700	1.766313
H	2.586014	-1.649047	2.121400
H	3.398252	-0.453531	3.107499
H	-2.113433	-0.901799	-2.106430
H	-2.955080	0.642511	-2.207003
H	-0.985219	1.224039	2.187939
H	-0.127350	-0.276361	1.893126
H	-1.562051	-0.277784	2.916381
H	-4.520683	-2.144214	1.496527
H	-3.334782	-1.603556	2.672226
H	-4.503518	0.612056	2.878326
H	-6.905484	0.497773	2.581710
H	-6.747303	-1.109581	1.689602

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	C12	1.429291
O1	C10	1.337134
O2	C10	1.208800
O3	C18	1.212469
C4	C5	1.488634
C4	C6	1.524216
C4	C7	1.508776
C4	C8	1.509709
C5	H23	1.087826
C5	C6	1.517646
C5	C9	1.486369
C6	H24	1.084266
C6	C10	1.472837
C7	H27	1.092021
C7	H25	1.092046
C7	H26	1.087855
C8	H28	1.091672
C8	H29	1.092262
C8	H30	1.090186
C9	H31	1.086693
C9	C11	1.335479
C11	C13	1.497883
C11	C14	1.497815
C12	C15	1.521565
C12	H32	1.092467
C12	C16	1.509980
C13	H34	1.093291
C13	H35	1.093450
C13	H33	1.090066
C14	H38	1.093037
C14	H37	1.093884
C14	H36	1.088694
C15	H40	1.090021
C15	C18	1.510385
C15	H39	1.093126
C16	C19	1.482463
C16	C17	1.342742
C17	C20	1.495552
C17	C18	1.468466
C19	H41	1.092371
C19	H42	1.092895
C19	H43	1.088333
C20	H45	1.092436
C20	C21	1.501563
C20	H44	1.092087
C21	C22	1.326915
C21	H46	1.086619
C22	H48	1.084066
C22	H47	1.082987

Solvation input


CPCM Dielectric	-0.02887014Eh
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	-965.42805504	Eh
Nuclear Repulsion	1799.58400976	Eh
Electronic Energy	-2765.01206480	Eh
One Electron Energy	-4885.22844871	Eh
Two Electron Energy	2120.21638391	Eh
Potential Energy	-1926.41286226	Eh
Kinetic Energy	960.98480722	Eh
Virial Ratio	2.00462364
Dispersion correction	-0.023338368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46951	-17.38701	2.08250
y	-1.87137	1.54527	-0.32610
z	5.81359	-5.13898	0.67460
μ [Debye]			5.62549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42805504	Eh
Final Single Point Energy	-965.45139341
CPCM Dielectric	-0.02887014	Eh
Nuclear Repulsion	1799.58400976	Eh
Dispersion correction	-0.023338368	Eh

Report data

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