Bioallethrin_CONF45_gas

Title:	Bioallethrin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453906
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_CONF45_gas
O	-0.568368	0.200889	0.915949
O	0.520914	-1.754933	1.058525
O	-5.069873	1.106674	1.226959
C	2.947409	0.138995	1.701674
C	3.021637	-0.346063	0.286089
C	1.741521	0.284235	0.790542
C	3.653507	1.421864	2.071191
C	2.952021	-0.879313	2.814746
C	3.812877	0.345539	-0.752331
C	0.535537	-0.557583	0.939574
C	4.808220	-0.179858	-1.469402
C	-1.845894	-0.430141	1.022801
C	5.311729	-1.583614	-1.321967
C	5.520683	0.634599	-2.507383
C	-2.802636	0.451112	1.815393
C	-2.481846	-0.567542	-0.339825
C	-3.710583	-0.034692	-0.373650
C	-4.026868	0.584187	0.926588
C	-1.760665	-1.250448	-1.443260
C	-4.668371	0.019146	-1.520907
C	-4.416063	1.226094	-2.375556
C	-4.068558	1.185650	-3.654109
H	2.957667	-1.424669	0.188564
H	1.538186	1.297780	0.461923
H	3.226380	1.847108	2.980861
H	4.712135	1.231777	2.255953
H	3.590683	2.180620	1.292456
H	2.418661	-0.502183	3.689778
H	2.498856	-1.824900	2.528450
H	3.980461	-1.080730	3.119814
H	3.550604	1.381878	-0.944684
H	-1.727003	-1.416296	1.478811
H	4.767167	-2.167661	-0.583532
H	6.363562	-1.581223	-1.025172
H	5.260664	-2.116563	-2.274503
H	5.135663	1.651866	-2.567146
H	5.422699	0.180919	-3.496937
H	6.591572	0.692180	-2.297016
H	-2.373768	1.440354	1.987841
H	-3.069590	0.040610	2.789381
H	-1.361924	-2.211511	-1.115832
H	-2.397949	-1.410542	-2.310285
H	-0.908917	-0.651240	-1.772743
H	-5.685816	0.062354	-1.122561
H	-4.599201	-0.887254	-2.125947
H	-4.522697	2.185781	-1.879805
H	-3.889480	2.088474	-4.221617
H	-3.951111	0.248499	-4.185226

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	1.339569
O1	C12	1.428877
O2	C10	1.203333
O3	C18	1.204606
C4	C6	1.518362
C4	C7	1.510255
C4	C8	1.508609
C4	C5	1.498223
C5	H23	1.084894
C5	C9	1.477393
C5	C6	1.513422
C6	H24	1.084716
C6	C10	1.478264
C7	H27	1.089076
C7	H26	1.091313
C7	H25	1.091224
C8	H30	1.091478
C8	H28	1.091962
C8	H29	1.086949
C9	H31	1.086179
C9	C11	1.334519
C11	C13	1.498596
C11	C14	1.499449
C12	H32	1.092969
C12	C16	1.509988
C12	C15	1.523209
C13	H35	1.092688
C13	H34	1.092907
C13	H33	1.087633
C14	H37	1.092997
C14	H38	1.092874
C14	H36	1.089332
C15	H40	1.090151
C15	H39	1.091909
C15	C18	1.518693
C16	C17	1.339727
C16	C19	1.484598
C17	C20	1.495478
C17	C18	1.474336
C19	H43	1.092284
C19	H41	1.090800
C19	H42	1.087885
C20	H45	1.091979
C20	H44	1.093499
C20	C21	1.500269
C21	C22	1.325554
C21	H46	1.085421
C22	H47	1.081307
C22	H48	1.083573

Total SCF energy

	Value	Units
Total Energy	-965.40700153	Eh
Nuclear Repulsion	1776.83911851	Eh
Electronic Energy	-2742.24612004	Eh
One Electron Energy	-4839.65105128	Eh
Two Electron Energy	2097.40493124	Eh
Potential Energy	-1926.44974959	Eh
Kinetic Energy	961.04274806	Eh
Virial Ratio	2.00454116
Dispersion correction	-0.021952578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.73306	-24.24442	1.48864
y	-0.51470	0.37825	-0.13645
z	-8.63983	8.12559	-0.51425
μ [Debye]			4.01824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40700153	Eh
Final Single Point Energy	-965.4289541
Nuclear Repulsion	1776.83911851	Eh
Dispersion correction	-0.021952578	Eh

Report data

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