Bioallethrin_CONF432_gas

Title:	Bioallethrin_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453905
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_CONF432_gas
O	-0.019391	-0.322435	0.625827
O	0.444881	0.668281	2.572584
O	-3.379248	2.340800	-1.057119
C	2.789524	-1.636151	1.080585
C	2.783976	-0.633553	-0.025355
C	2.237714	-0.243621	1.332058
C	4.089672	-1.947460	1.784026
C	1.868622	-2.828386	0.993302
C	4.033539	-0.004813	-0.528276
C	0.817641	0.076941	1.594540
C	4.147957	1.263905	-0.923615
C	-1.399267	0.003457	0.796833
C	3.010734	2.238649	-0.903806
C	5.449149	1.813338	-1.424016
C	-1.726602	1.463288	0.496180
C	-2.189928	-0.792500	-0.209238
C	-2.990870	-0.014781	-0.947837
C	-2.796598	1.402711	-0.578750
C	-2.063030	-2.272472	-0.259739
C	-4.008971	-0.409726	-1.967934
C	-5.347373	-0.611838	-1.316400
C	-6.379095	0.208887	-1.448266
H	2.022940	-0.806834	-0.781868
H	2.885597	0.382651	1.934823
H	3.899628	-2.315559	2.793388
H	4.643082	-2.722149	1.248962
H	4.737033	-1.074813	1.867148
H	0.972509	-2.628616	0.411204
H	2.388463	-3.661282	0.516158
H	1.558869	-3.159973	1.986115
H	4.908067	-0.645889	-0.595116
H	-1.707398	-0.270075	1.811249
H	2.070540	1.791250	-0.588920
H	2.857636	2.668868	-1.896365
H	3.226695	3.074936	-0.234188
H	5.353155	2.182384	-2.448023
H	6.242781	1.067371	-1.409065
H	5.773842	2.662221	-0.817133
H	-0.858372	2.003767	0.113290
H	-2.079138	2.010825	1.369771
H	-2.806994	-2.728748	-0.909693
H	-1.076821	-2.565690	-0.624013
H	-2.171225	-2.707141	0.736170
H	-3.700445	-1.323660	-2.481627
H	-4.080397	0.373697	-2.724298
H	-5.436755	-1.485173	-0.676714
H	-7.316152	0.025054	-0.940735
H	-6.319594	1.101409	-2.057883

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	1.428113
O1	C10	1.341092
O2	C10	1.202166
O3	C18	1.203465
C4	C6	1.518839
C4	C7	1.510671
C4	C5	1.492761
C4	C8	1.509007
C5	C6	1.514272
C5	H23	1.086975
C5	C9	1.486490
C6	H24	1.084110
C6	C10	1.479278
C7	H27	1.089724
C7	H26	1.092108
C7	H25	1.091066
C8	H28	1.087090
C8	H29	1.091612
C8	H30	1.091593
C9	C11	1.333803
C9	H31	1.086391
C11	C13	1.497930
C11	C14	1.498459
C12	C15	1.525990
C12	H32	1.094899
C12	C16	1.506941
C13	H35	1.092888
C13	H33	1.087788
C13	H34	1.092566
C14	H36	1.092703
C14	H37	1.089285
C14	H38	1.092856
C15	C18	1.517905
C15	H39	1.092037
C15	H40	1.089605
C16	C19	1.486261
C16	C17	1.338612
C17	C20	1.494359
C17	C18	1.477583
C19	H42	1.091458
C19	H43	1.092006
C19	H41	1.088168
C20	H44	1.092861
C20	C21	1.502220
C20	H45	1.091302
C21	H46	1.086233
C21	C22	1.324926
C22	H48	1.082483
C22	H47	1.081415

Total SCF energy

	Value	Units
Total Energy	-965.40169902	Eh
Nuclear Repulsion	1818.88310993	Eh
Electronic Energy	-2784.28480895	Eh
One Electron Energy	-4923.66029884	Eh
Two Electron Energy	2139.37548989	Eh
Potential Energy	-1926.44716781	Eh
Kinetic Energy	961.04546879	Eh
Virial Ratio	2.00453280
Dispersion correction	-0.023958978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21360	-14.31823	0.89537
y	-8.09290	6.61325	-1.47964
z	-4.12054	3.81896	-0.30158
μ [Debye]			4.46228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40169902	Eh
Final Single Point Energy	-965.425658
Nuclear Repulsion	1818.88310993	Eh
Dispersion correction	-0.023958978	Eh

Report data

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