Bioallethrin_CONF88_gas

Title:	Bioallethrin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453922
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_CONF88_gas
O	-0.421575	0.088116	0.998664
O	0.427187	-1.976983	1.207315
O	-4.755469	1.565894	0.854090
C	3.033234	-0.400131	1.970701
C	3.110524	-0.847081	0.551490
C	1.884801	-0.089284	1.023093
C	3.845904	0.797899	2.401901
C	2.876119	-1.436243	3.056316
C	4.048106	-0.226536	-0.420108
C	0.586649	-0.788888	1.095387
C	3.768260	0.061499	-1.691861
C	-1.767103	-0.394174	1.033001
C	2.433902	-0.198433	-2.323191
C	4.790185	0.680041	-2.597325
C	-2.667495	0.645495	1.688258
C	-2.306882	-0.547013	-0.369655
C	-3.426041	0.164722	-0.557473
C	-3.770606	0.897552	0.675565
C	-1.624646	-1.418563	-1.359925
C	-4.249779	0.274797	-1.794207
C	-3.677139	1.180654	-2.848112
C	-2.512123	1.811780	-2.804749
H	2.930917	-1.910678	0.410367
H	1.816190	0.947708	0.715119
H	3.390504	1.276346	3.270390
H	4.856169	0.495531	2.684953
H	3.932974	1.548542	1.616606
H	2.328714	-2.314822	2.725678
H	3.861671	-1.764316	3.391866
H	2.356864	-1.020876	3.922044
H	5.049819	-0.017208	-0.054894
H	-1.797633	-1.353229	1.556275
H	1.930631	0.739615	-2.572768
H	1.769403	-0.778507	-1.686513
H	2.553350	-0.744474	-3.261674
H	5.728789	0.878758	-2.081800
H	4.426568	1.624049	-3.010787
H	5.004917	0.029925	-3.448827
H	-2.126949	1.575711	1.873088
H	-3.084169	0.319616	2.641448
H	-0.644670	-1.014042	-1.624021
H	-1.451211	-2.414490	-0.950128
H	-2.194753	-1.506347	-2.282457
H	-5.244680	0.639942	-1.523931
H	-4.410310	-0.715064	-2.234457
H	-4.308432	1.310800	-3.721856
H	-2.195605	2.446524	-3.620848
H	-1.837809	1.732892	-1.961290

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	1.339779
O1	C12	1.429765
O2	C10	1.203963
O3	C18	1.203540
C4	C6	1.521015
C4	C8	1.508898
C4	C5	1.489932
C4	C7	1.510510
C5	C6	1.516266
C5	H23	1.087848
C5	C9	1.485981
C6	H24	1.083932
C6	C10	1.476439
C7	H27	1.089832
C7	H26	1.091870
C7	H25	1.091134
C8	H29	1.091576
C8	H30	1.091623
C8	H28	1.086681
C9	H31	1.086567
C9	C11	1.333654
C11	C14	1.498930
C11	C13	1.498884
C12	C16	1.510684
C12	H32	1.092948
C12	C15	1.523476
C13	H34	1.087844
C13	H35	1.092327
C13	H33	1.093391
C14	H36	1.089143
C14	H38	1.092619
C14	H37	1.092849
C15	H40	1.090131
C15	H39	1.091629
C15	C18	1.518530
C16	C19	1.485153
C16	C17	1.339537
C17	C20	1.490024
C17	C18	1.475177
C19	H41	1.092583
C19	H42	1.090818
C19	H43	1.088023
C20	H44	1.093713
C20	C21	1.503067
C20	H45	1.095178
C21	C22	1.325693
C21	H46	1.085770
C22	H47	1.081250
C22	H48	1.082749

Total SCF energy

	Value	Units
Total Energy	-965.40543186	Eh
Nuclear Repulsion	1832.18260526	Eh
Electronic Energy	-2797.58803712	Eh
One Electron Energy	-4950.32437789	Eh
Two Electron Energy	2152.73634077	Eh
Potential Energy	-1926.44510447	Eh
Kinetic Energy	961.03967261	Eh
Virial Ratio	2.00454275
Dispersion correction	-0.024254025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22070	-19.99783	1.22287
y	0.25982	-0.51016	-0.25034
z	-8.64245	8.07513	-0.56732
μ [Debye]			3.48507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40543186	Eh
Final Single Point Energy	-965.42968589
Nuclear Repulsion	1832.18260526	Eh
Dispersion correction	-0.024254025	Eh

Report data

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