Bioallethrin_CONF56_octanol

Title:	Bioallethrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454001
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_CONF56_octanol
O	-0.276242	0.354618	1.603535
O	-0.081674	-0.095473	-0.578447
O	-3.801351	2.409618	-0.827245
C	2.399927	-1.743328	0.461415
C	2.831080	-0.487831	-0.218548
C	1.782926	-0.417171	0.882742
C	3.297927	-2.387782	1.490460
C	1.591781	-2.749607	-0.321213
C	4.159724	0.135000	-0.026791
C	0.401989	-0.050625	0.528272
C	4.572539	1.257045	-0.624633
C	-1.642784	0.750040	1.477580
C	3.725590	2.068615	-1.556955
C	5.953108	1.794032	-0.399429
C	-1.917594	1.999954	0.647047
C	-2.554534	-0.307692	0.909039
C	-3.453279	0.220850	0.063179
C	-3.156637	1.642065	-0.143378
C	-2.450522	-1.718745	1.349818
C	-4.588975	-0.461748	-0.619834
C	-4.237506	-1.135801	-1.914412
C	-3.029896	-1.227602	-2.457162
H	2.406898	-0.362499	-1.209927
H	2.114806	-0.048845	1.846852
H	3.808915	-1.664891	2.125807
H	2.716039	-3.039293	2.145147
H	4.058480	-3.004236	1.006574
H	1.006657	-2.303853	-1.122548
H	2.262586	-3.480052	-0.778305
H	0.909721	-3.298603	0.331979
H	4.850652	-0.368493	0.642608
H	-1.936121	0.920891	2.516316
H	3.769112	3.127196	-1.287891
H	2.676665	1.775113	-1.561939
H	4.097924	1.997371	-2.583195
H	6.548067	1.147629	0.245964
H	5.918258	2.787143	0.056719
H	6.488922	1.909858	-1.345624
H	-1.106370	2.240151	-0.042709
H	-2.090588	2.886285	1.258884
H	-3.339119	-2.293309	1.091589
H	-1.597102	-2.209454	0.873144
H	-2.293331	-1.786818	2.428146
H	-5.385210	0.263936	-0.813294
H	-5.038617	-1.205770	0.045470
H	-5.080726	-1.585312	-2.430826
H	-2.885132	-1.742906	-3.398351
H	-2.146267	-0.804446	-1.996532

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	1.334320
O1	C12	1.428167
O2	C10	1.208622
O3	C18	1.213453
C4	C5	1.491481
C4	C8	1.509372
C4	C7	1.510185
C4	C6	1.522136
C5	H23	1.085574
C5	C6	1.521992
C5	C9	1.479859
C6	H24	1.084120
C6	C10	1.472071
C7	H25	1.089654
C7	H27	1.092063
C7	H26	1.091639
C8	H30	1.092365
C8	H29	1.091999
C8	H28	1.087752
C9	C11	1.336718
C9	H31	1.085809
C11	C14	1.498347
C11	C13	1.498397
C12	C15	1.525644
C12	H32	1.092799
C12	C16	1.507755
C13	H33	1.093107
C13	H34	1.089225
C13	H35	1.094019
C14	H37	1.093414
C14	H36	1.090112
C14	H38	1.093525
C15	H40	1.090804
C15	H39	1.091578
C15	C18	1.512641
C16	C19	1.481950
C16	C17	1.342601
C17	C18	1.466463
C17	C20	1.490722
C19	H43	1.091849
C19	H42	1.093773
C19	H41	1.089225
C20	H45	1.094704
C20	C21	1.501269
C20	H44	1.094547
C21	C22	1.327150
C21	H46	1.086169
C22	H48	1.082609
C22	H47	1.082743

Solvation input


CPCM Dielectric	-0.02977562Eh
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	-965.42626575	Eh
Nuclear Repulsion	1845.01607668	Eh
Electronic Energy	-2810.44234243	Eh
One Electron Energy	-4976.78552051	Eh
Two Electron Energy	2166.34317809	Eh
Potential Energy	-1926.41386617	Eh
Kinetic Energy	960.98760042	Eh
Virial Ratio	2.00461886
Dispersion correction	-0.024444996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.50354	-18.16018	1.34335
y	-9.36337	7.92459	-1.43879
z	-1.46966	3.51093	2.04127
μ [Debye]			7.20790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42626575	Eh
Final Single Point Energy	-965.45071074
CPCM Dielectric	-0.02977562	Eh
Nuclear Repulsion	1845.01607668	Eh
Dispersion correction	-0.024444996	Eh

Report data

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